2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

• ChemBase ID: 204998
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCC(=O)O)C)cc3)CCC2
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H17NO6/c1-9(16(21)18-8-15(19)20)23-10-5-6-12-11-3-2-4-13(11)17(22)24-14(12)7-10/h5-7,9H,2-4,8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: WMKBGKQZKVPADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid
• IUPAC Traditional name: [2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

Database IDs

• PubChem SID: 164260908
• PubChem CID: 3713882

CALCULATED PROPERTIES

• Acid pKa: 3.1738715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0588578
• LogD (pH = 7.4): -2.2069864
• Log P: 1.2429405
• Molar Refractivity: 82.8317 cm^3
• Polarizability: 32.19694 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds