About CID 131885395
CID 131885395 (PubChem CID 131885395) has the molecular formula C12H12N2NaO2
and a molecular weight of 239.23 g/mol.
Molecular Properties
| Compound Name | CID 131885395 |
|---|
| PubChem CID | 131885395 |
|---|
| Molecular Formula | C12H12N2NaO2 |
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| Molecular Weight | 239.23 g/mol |
|---|
| Exact Mass | 239.08 |
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| IUPAC Name | — |
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| SMILES | COc1ccc2[nH]c3c(c2c1)CCNC3=O.[Na] |
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| InChI | InChI=1S/C12H12N2O2.Na/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10;/h2-3,6,14H,4-5H2,1H3,(H,13,15); |
|---|
| InChIKey | UTYSKXLUSZXXEP-UHFFFAOYSA-N |
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| XLogP | 1.08 |
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| TPSA | 54.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 239.23 |
| LogP ≤ 5 | 1.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 131885395?
The IUPAC name of CID 131885395 (CID 131885395) is not available.
What is the SMILES notation for CID 131885395?
The canonical SMILES for CID 131885395 is COc1ccc2[nH]c3c(c2c1)CCNC3=O.[Na].
What is the InChIKey of CID 131885395?
The InChIKey is UTYSKXLUSZXXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.Na/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10;/h2-3,6,14H,4-5H2,1H3,(H,13,15);.
What are the key properties of CID 131885395?
CID 131885395 has a molecular weight of 239.23 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131885395 is sourced from PubChem (CID 131885395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).