CID 140796417

C20H12BO3 — CID 140796417

IUPAC—
SMILESO[B]Oc1cc2c3ccc4ccccc4c3oc2c2ccccc12
InChIInChI=1S/C20H12BO3/c22-21-24-18-11-17-16-10-9-12-5-1-2-6-13(12)19(16)23-20(17)15-8-4-3-7-14(15)18/h1-11,22H
InChIKeyHCCXUJVLJUCTOK-UHFFFAOYSA-N
MW311.13 g/mol
LogP4.80
Rot. Bonds2

About CID 140796417

CID 140796417 (PubChem CID 140796417) has the molecular formula C20H12BO3 and a molecular weight of 311.13 g/mol.

Molecular Properties

Compound NameCID 140796417
PubChem CID140796417
Molecular FormulaC20H12BO3
Molecular Weight311.13 g/mol
Exact Mass311.09
IUPAC Name—
SMILESO[B]Oc1cc2c3ccc4ccccc4c3oc2c2ccccc12
InChIInChI=1S/C20H12BO3/c22-21-24-18-11-17-16-10-9-12-5-1-2-6-13(12)19(16)23-20(17)15-8-4-3-7-14(15)18/h1-11,22H
InChIKeyHCCXUJVLJUCTOK-UHFFFAOYSA-N
XLogP4.80
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 140796417 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 140796417?
The IUPAC name of CID 140796417 (CID 140796417) is not available.
What is the SMILES notation for CID 140796417?
The canonical SMILES for CID 140796417 is O[B]Oc1cc2c3ccc4ccccc4c3oc2c2ccccc12.
What is the InChIKey of CID 140796417?
The InChIKey is HCCXUJVLJUCTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BO3/c22-21-24-18-11-17-16-10-9-12-5-1-2-6-13(12)19(16)23-20(17)15-8-4-3-7-14(15)18/h1-11,22H.
What are the key properties of CID 140796417?
CID 140796417 has a molecular weight of 311.13 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140796417 is sourced from PubChem (CID 140796417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).