2-amino-3-(1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one

• ChemBase ID: 188480
• Molecular Formular: C16H11N3O2
• Molecular Mass: 277.27744
• Monoisotopic Mass: 277.08512661
• SMILES: c1(c2nc3c([nH]2)cccc3)c(oc2c(c1=O)cccc2)N
• Canonical SMILES: Nc1oc2ccccc2c(=O)c1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H11N3O2/c17-15-13(14(20)9-5-1-4-8-12(9)21-15)16-18-10-6-2-3-7-11(10)19-16/h1-8H,17H2,(H,18,19)
• InChIKey: ROIHCDUETJSJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-1,3-benzodiazol-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-amino-3-(1H-1,3-benzodiazol-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164244390
• PubChem CID: 906217

CALCULATED PROPERTIES

• Acid pKa: 8.600103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4996607
• LogD (pH = 7.4): 2.4769473
• Log P: 2.5001721
• Molar Refractivity: 87.0639 cm^3
• Polarizability: 30.730291 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds