(2E)-3-{3-[(2-oxo-2H-chromen-4-yl)amino]phenyl}prop-2-enoic acid

• ChemBase ID: 202863
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: c1(cc(=O)oc2c1cccc2)Nc1cc(/C=C/C(=O)O)ccc1
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)Nc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C18H13NO4/c20-17(21)9-8-12-4-3-5-13(10-12)19-15-11-18(22)23-16-7-2-1-6-14(15)16/h1-11,19H,(H,20,21)/b9-8+
• InChIKey: ZWUJJKCQMSDQRB-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{3-[(2-oxo-2H-chromen-4-yl)amino]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{3-[(2-oxochromen-4-yl)amino]phenyl}prop-2-enoic acid

Database IDs

• PubChem SID: 164258773
• PubChem CID: 1764908

CALCULATED PROPERTIES

• Acid pKa: 4.066693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1813895
• LogD (pH = 7.4): -0.49262208
• Log P: 2.626955
• Molar Refractivity: 88.4333 cm^3
• Polarizability: 32.293663 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds