CID 88856915

C16H10BN5O3 — CID 88856915

IUPAC—
SMILES[B]c1cnn2c(NC(=O)Oc3cccnc3)cc(-c3ccco3)nc12
InChIInChI=1S/C16H10BN5O3/c17-11-9-19-22-14(21-16(23)25-10-3-1-5-18-8-10)7-12(20-15(11)22)13-4-2-6-24-13/h1-9H,(H,21,23)
InChIKeyIRPJZYMRFQXMIR-UHFFFAOYSA-N
MW331.10 g/mol
LogP1.79
Rot. Bonds3

About CID 88856915

CID 88856915 (PubChem CID 88856915) has the molecular formula C16H10BN5O3 and a molecular weight of 331.10 g/mol.

Molecular Properties

Compound NameCID 88856915
PubChem CID88856915
Molecular FormulaC16H10BN5O3
Molecular Weight331.10 g/mol
Exact Mass331.09
IUPAC Name—
SMILES[B]c1cnn2c(NC(=O)Oc3cccnc3)cc(-c3ccco3)nc12
InChIInChI=1S/C16H10BN5O3/c17-11-9-19-22-14(21-16(23)25-10-3-1-5-18-8-10)7-12(20-15(11)22)13-4-2-6-24-13/h1-9H,(H,21,23)
InChIKeyIRPJZYMRFQXMIR-UHFFFAOYSA-N
XLogP1.79
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 88856915 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 88856915?
The IUPAC name of CID 88856915 (CID 88856915) is not available.
What is the SMILES notation for CID 88856915?
The canonical SMILES for CID 88856915 is [B]c1cnn2c(NC(=O)Oc3cccnc3)cc(-c3ccco3)nc12.
What is the InChIKey of CID 88856915?
The InChIKey is IRPJZYMRFQXMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BN5O3/c17-11-9-19-22-14(21-16(23)25-10-3-1-5-18-8-10)7-12(20-15(11)22)13-4-2-6-24-13/h1-9H,(H,21,23).
What are the key properties of CID 88856915?
CID 88856915 has a molecular weight of 331.10 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88856915 is sourced from PubChem (CID 88856915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).