CID 87643129

C18H13BO — CID 87643129

IUPAC—
SMILES[B]Oc1cccc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H13BO/c19-20-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15/h1-13H
InChIKeyAASADXIJKUIPFM-UHFFFAOYSA-N
MW256.11 g/mol
LogP4.48
Rot. Bonds3

About CID 87643129

CID 87643129 (PubChem CID 87643129) has the molecular formula C18H13BO and a molecular weight of 256.11 g/mol.

Molecular Properties

Compound NameCID 87643129
PubChem CID87643129
Molecular FormulaC18H13BO
Molecular Weight256.11 g/mol
Exact Mass256.11
IUPAC Name—
SMILES[B]Oc1cccc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H13BO/c19-20-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15/h1-13H
InChIKeyAASADXIJKUIPFM-UHFFFAOYSA-N
XLogP4.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 87643129 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 87643129?
The IUPAC name of CID 87643129 (CID 87643129) is not available.
What is the SMILES notation for CID 87643129?
The canonical SMILES for CID 87643129 is [B]Oc1cccc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of CID 87643129?
The InChIKey is AASADXIJKUIPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BO/c19-20-17-13-7-12-16(14-8-3-1-4-9-14)18(17)15-10-5-2-6-11-15/h1-13H.
What are the key properties of CID 87643129?
CID 87643129 has a molecular weight of 256.11 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87643129 is sourced from PubChem (CID 87643129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).