CID 88572792

C12H10BN5 — CID 88572792

IUPAC—
SMILES[B]c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1
InChIInChI=1S/C12H10BN5/c1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10/h2-5H,1H3,(H2,14,15)(H,16,17)
InChIKeyANXDCSCNFSHQDG-UHFFFAOYSA-N
MW235.06 g/mol
LogP0.70
Rot. Bonds1

About CID 88572792

CID 88572792 (PubChem CID 88572792) has the molecular formula C12H10BN5 and a molecular weight of 235.06 g/mol.

Molecular Properties

Compound NameCID 88572792
PubChem CID88572792
Molecular FormulaC12H10BN5
Molecular Weight235.06 g/mol
Exact Mass235.10
IUPAC Name—
SMILES[B]c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1
InChIInChI=1S/C12H10BN5/c1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10/h2-5H,1H3,(H2,14,15)(H,16,17)
InChIKeyANXDCSCNFSHQDG-UHFFFAOYSA-N
XLogP0.70
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 88572792 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 88572792?
The IUPAC name of CID 88572792 (CID 88572792) is not available.
What is the SMILES notation for CID 88572792?
The canonical SMILES for CID 88572792 is [B]c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.
What is the InChIKey of CID 88572792?
The InChIKey is ANXDCSCNFSHQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BN5/c1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10/h2-5H,1H3,(H2,14,15)(H,16,17).
What are the key properties of CID 88572792?
CID 88572792 has a molecular weight of 235.06 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88572792 is sourced from PubChem (CID 88572792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).