CID 20770462

C7H9BN2OS — CID 20770462

IUPAC—
SMILES[B]SOCc1cc(N)ncc1C
InChIInChI=1S/C7H9BN2OS/c1-5-3-10-7(9)2-6(5)4-11-12-8/h2-3H,4H2,1H3,(H2,9,10)
InChIKeyOHTMXQAVYRAHBV-UHFFFAOYSA-N
MW180.04 g/mol
LogP1.22
Rot. Bonds3

About CID 20770462

CID 20770462 (PubChem CID 20770462) has the molecular formula C7H9BN2OS and a molecular weight of 180.04 g/mol.

Molecular Properties

Compound NameCID 20770462
PubChem CID20770462
Molecular FormulaC7H9BN2OS
Molecular Weight180.04 g/mol
Exact Mass180.05
IUPAC Name—
SMILES[B]SOCc1cc(N)ncc1C
InChIInChI=1S/C7H9BN2OS/c1-5-3-10-7(9)2-6(5)4-11-12-8/h2-3H,4H2,1H3,(H2,9,10)
InChIKeyOHTMXQAVYRAHBV-UHFFFAOYSA-N
XLogP1.22
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.04
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 20770462 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 20770462?
The IUPAC name of CID 20770462 (CID 20770462) is not available.
What is the SMILES notation for CID 20770462?
The canonical SMILES for CID 20770462 is [B]SOCc1cc(N)ncc1C.
What is the InChIKey of CID 20770462?
The InChIKey is OHTMXQAVYRAHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2OS/c1-5-3-10-7(9)2-6(5)4-11-12-8/h2-3H,4H2,1H3,(H2,9,10).
What are the key properties of CID 20770462?
CID 20770462 has a molecular weight of 180.04 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20770462 is sourced from PubChem (CID 20770462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).