About CID 59279399
CID 59279399 (PubChem CID 59279399) has the molecular formula H2O170
and a molecular weight of 2721.85 g/mol.
Molecular Properties
| Compound Name | CID 59279399 |
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| PubChem CID | 59279399 |
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| Molecular Formula | H2O170 |
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| Molecular Weight | 2721.85 g/mol |
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| Exact Mass | 2721.15 |
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| IUPAC Name | — |
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| SMILES | OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO |
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| InChI | InChI=1S/H2O170/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H |
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| InChIKey | CRHIUFDZOSHEFJ-UHFFFAOYSA-N |
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| XLogP | -11.47 |
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| TPSA | 1591.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 170 |
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| Rotatable Bonds | 167 |
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| Heavy Atoms | 170 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2721.85 |
| LogP ≤ 5 | -11.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 170 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 59279399?
The IUPAC name of CID 59279399 (CID 59279399) is not available.
What is the SMILES notation for CID 59279399?
The canonical SMILES for CID 59279399 is OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO.
What is the InChIKey of CID 59279399?
The InChIKey is CRHIUFDZOSHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/H2O170/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-167-169-170-168-166-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H.
What are the key properties of CID 59279399?
CID 59279399 has a molecular weight of 2721.85 g/mol, XLogP of -11.47, 167 rotatable bonds, 2 hydrogen bond donors, and 170 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59279399 is sourced from PubChem (CID 59279399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).