CID 89196676

C13H7BBrNS — CID 89196676

IUPAC—
SMILES[B]c1cc(Br)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H7BBrNS/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H
InChIKeyNJDRDPDUDDFMIF-UHFFFAOYSA-N
MW299.99 g/mol
LogP3.52
Rot. Bonds1

About CID 89196676

CID 89196676 (PubChem CID 89196676) has the molecular formula C13H7BBrNS and a molecular weight of 299.99 g/mol.

Molecular Properties

Compound NameCID 89196676
PubChem CID89196676
Molecular FormulaC13H7BBrNS
Molecular Weight299.99 g/mol
Exact Mass298.96
IUPAC Name—
SMILES[B]c1cc(Br)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C13H7BBrNS/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H
InChIKeyNJDRDPDUDDFMIF-UHFFFAOYSA-N
XLogP3.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.99
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 89196676 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 89196676?
The IUPAC name of CID 89196676 (CID 89196676) is not available.
What is the SMILES notation for CID 89196676?
The canonical SMILES for CID 89196676 is [B]c1cc(Br)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of CID 89196676?
The InChIKey is NJDRDPDUDDFMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BBrNS/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H.
What are the key properties of CID 89196676?
CID 89196676 has a molecular weight of 299.99 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89196676 is sourced from PubChem (CID 89196676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).