CID 89033007

C12H10BN3O3S — CID 89033007

IUPAC—
SMILES[B]Nc1cccc(Oc2nc(SC)ncc2C(=O)O)c1
InChIInChI=1S/C12H10BN3O3S/c1-20-12-14-6-9(11(17)18)10(15-12)19-8-4-2-3-7(5-8)16-13/h2-6,16H,1H3,(H,17,18)
InChIKeyYLZKBDVUKOCGIL-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.18
Rot. Bonds5

About CID 89033007

CID 89033007 (PubChem CID 89033007) has the molecular formula C12H10BN3O3S and a molecular weight of 287.11 g/mol.

Molecular Properties

Compound NameCID 89033007
PubChem CID89033007
Molecular FormulaC12H10BN3O3S
Molecular Weight287.11 g/mol
Exact Mass287.05
IUPAC Name—
SMILES[B]Nc1cccc(Oc2nc(SC)ncc2C(=O)O)c1
InChIInChI=1S/C12H10BN3O3S/c1-20-12-14-6-9(11(17)18)10(15-12)19-8-4-2-3-7(5-8)16-13/h2-6,16H,1H3,(H,17,18)
InChIKeyYLZKBDVUKOCGIL-UHFFFAOYSA-N
XLogP2.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89033007 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 89033007?
The IUPAC name of CID 89033007 (CID 89033007) is not available.
What is the SMILES notation for CID 89033007?
The canonical SMILES for CID 89033007 is [B]Nc1cccc(Oc2nc(SC)ncc2C(=O)O)c1.
What is the InChIKey of CID 89033007?
The InChIKey is YLZKBDVUKOCGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BN3O3S/c1-20-12-14-6-9(11(17)18)10(15-12)19-8-4-2-3-7(5-8)16-13/h2-6,16H,1H3,(H,17,18).
What are the key properties of CID 89033007?
CID 89033007 has a molecular weight of 287.11 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89033007 is sourced from PubChem (CID 89033007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).