CID 131847838

C8H9NNaO2 — CID 131847838

IUPAC—
SMILESCc1cccc(CC(=O)O)n1.[Na]
InChIInChI=1S/C8H9NO2.Na/c1-6-3-2-4-7(9-6)5-8(10)11;/h2-4H,5H2,1H3,(H,10,11);
InChIKeyRBPZKFZSWXCFDJ-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.64
Rot. Bonds2

About CID 131847838

CID 131847838 (PubChem CID 131847838) has the molecular formula C8H9NNaO2 and a molecular weight of 174.16 g/mol.

Molecular Properties

Compound NameCID 131847838
PubChem CID131847838
Molecular FormulaC8H9NNaO2
Molecular Weight174.16 g/mol
Exact Mass174.05
IUPAC Name—
SMILESCc1cccc(CC(=O)O)n1.[Na]
InChIInChI=1S/C8H9NO2.Na/c1-6-3-2-4-7(9-6)5-8(10)11;/h2-4H,5H2,1H3,(H,10,11);
InChIKeyRBPZKFZSWXCFDJ-UHFFFAOYSA-N
XLogP0.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze CID 131847838 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 131847838?
The IUPAC name of CID 131847838 (CID 131847838) is not available.
What is the SMILES notation for CID 131847838?
The canonical SMILES for CID 131847838 is Cc1cccc(CC(=O)O)n1.[Na].
What is the InChIKey of CID 131847838?
The InChIKey is RBPZKFZSWXCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.Na/c1-6-3-2-4-7(9-6)5-8(10)11;/h2-4H,5H2,1H3,(H,10,11);.
What are the key properties of CID 131847838?
CID 131847838 has a molecular weight of 174.16 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131847838 is sourced from PubChem (CID 131847838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).