CID 172719311

C9H7CaNO — CID 172719311

IUPAC—
SMILESO=c1ccc2ccccc2[nH]1.[Ca]
InChIInChI=1S/C9H7NO.Ca/c11-9-6-5-7-3-1-2-4-8(7)10-9;/h1-6H,(H,10,11);
InChIKeyGHDSPUFPQNZYLC-UHFFFAOYSA-N
MW185.24 g/mol
LogP1.15
Rot. Bonds

About CID 172719311

CID 172719311 (PubChem CID 172719311) has the molecular formula C9H7CaNO and a molecular weight of 185.24 g/mol.

Molecular Properties

Compound NameCID 172719311
PubChem CID172719311
Molecular FormulaC9H7CaNO
Molecular Weight185.24 g/mol
Exact Mass185.02
IUPAC Name—
SMILESO=c1ccc2ccccc2[nH]1.[Ca]
InChIInChI=1S/C9H7NO.Ca/c11-9-6-5-7-3-1-2-4-8(7)10-9;/h1-6H,(H,10,11);
InChIKeyGHDSPUFPQNZYLC-UHFFFAOYSA-N
XLogP1.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of CID 172719311?
The IUPAC name of CID 172719311 (CID 172719311) is not available.
What is the SMILES notation for CID 172719311?
The canonical SMILES for CID 172719311 is O=c1ccc2ccccc2[nH]1.[Ca].
What is the InChIKey of CID 172719311?
The InChIKey is GHDSPUFPQNZYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.Ca/c11-9-6-5-7-3-1-2-4-8(7)10-9;/h1-6H,(H,10,11);.
What are the key properties of CID 172719311?
CID 172719311 has a molecular weight of 185.24 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172719311 is sourced from PubChem (CID 172719311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).