CID 172572684

C7H7BN4 — CID 172572684

IUPAC—
SMILES[B]c1cn2cc(NC)nc2cn1
InChIInChI=1S/C7H7BN4/c1-9-6-4-12-3-5(8)10-2-7(12)11-6/h2-4,9H,1H3
InChIKeyHWALPQTZIZOYFH-UHFFFAOYSA-N
MW157.97 g/mol
LogP-0.44
Rot. Bonds1

About CID 172572684

CID 172572684 (PubChem CID 172572684) has the molecular formula C7H7BN4 and a molecular weight of 157.97 g/mol.

Molecular Properties

Compound NameCID 172572684
PubChem CID172572684
Molecular FormulaC7H7BN4
Molecular Weight157.97 g/mol
Exact Mass158.08
IUPAC Name—
SMILES[B]c1cn2cc(NC)nc2cn1
InChIInChI=1S/C7H7BN4/c1-9-6-4-12-3-5(8)10-2-7(12)11-6/h2-4,9H,1H3
InChIKeyHWALPQTZIZOYFH-UHFFFAOYSA-N
XLogP-0.44
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.97
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 172572684 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 172572684?
The IUPAC name of CID 172572684 (CID 172572684) is not available.
What is the SMILES notation for CID 172572684?
The canonical SMILES for CID 172572684 is [B]c1cn2cc(NC)nc2cn1.
What is the InChIKey of CID 172572684?
The InChIKey is HWALPQTZIZOYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN4/c1-9-6-4-12-3-5(8)10-2-7(12)11-6/h2-4,9H,1H3.
What are the key properties of CID 172572684?
CID 172572684 has a molecular weight of 157.97 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172572684 is sourced from PubChem (CID 172572684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).