CID 89043484

C11H8BN5 — CID 89043484

IUPAC—
SMILES[B]c1ccc2nc(Nc3ncc[nH]3)ncc2c1
InChIInChI=1S/C11H8BN5/c12-8-1-2-9-7(5-8)6-15-11(16-9)17-10-13-3-4-14-10/h1-6H,(H2,13,14,15,16,17)
InChIKeySMSIYDGZQMFWMM-UHFFFAOYSA-N
MW221.03 g/mol
LogP0.89
Rot. Bonds2

About CID 89043484

CID 89043484 (PubChem CID 89043484) has the molecular formula C11H8BN5 and a molecular weight of 221.03 g/mol.

Molecular Properties

Compound NameCID 89043484
PubChem CID89043484
Molecular FormulaC11H8BN5
Molecular Weight221.03 g/mol
Exact Mass221.09
IUPAC Name—
SMILES[B]c1ccc2nc(Nc3ncc[nH]3)ncc2c1
InChIInChI=1S/C11H8BN5/c12-8-1-2-9-7(5-8)6-15-11(16-9)17-10-13-3-4-14-10/h1-6H,(H2,13,14,15,16,17)
InChIKeySMSIYDGZQMFWMM-UHFFFAOYSA-N
XLogP0.89
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.03
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89043484 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 89043484?
The IUPAC name of CID 89043484 (CID 89043484) is not available.
What is the SMILES notation for CID 89043484?
The canonical SMILES for CID 89043484 is [B]c1ccc2nc(Nc3ncc[nH]3)ncc2c1.
What is the InChIKey of CID 89043484?
The InChIKey is SMSIYDGZQMFWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BN5/c12-8-1-2-9-7(5-8)6-15-11(16-9)17-10-13-3-4-14-10/h1-6H,(H2,13,14,15,16,17).
What are the key properties of CID 89043484?
CID 89043484 has a molecular weight of 221.03 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89043484 is sourced from PubChem (CID 89043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).