2-[({7-hydroxy-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}methyl)amino]propanoic acid

• ChemBase ID: 180648
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)C)O)CCC3
• Canonical SMILES: OC(=O)C(NCc1c(O)ccc2c1oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C16H17NO5/c1-8(15(19)20)17-7-12-13(18)6-5-10-9-3-2-4-11(9)16(21)22-14(10)12/h5-6,8,17-18H,2-4,7H2,1H3,(H,19,20)
• InChIKey: AFDCVEKQYSLRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({7-hydroxy-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-6-yl}methyl)amino]propanoic acid
• IUPAC Traditional name: 2-[({7-hydroxy-4-oxo-1H,2H,3H-cyclopenta[c]chromen-6-yl}methyl)amino]propanoic acid

Database IDs

• PubChem SID: 164236558
• PubChem CID: 5827774

CALCULATED PROPERTIES

• Acid pKa: 1.0443405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7444173
• LogD (pH = 7.4): -1.565323
• Log P: -0.71223116
• Molar Refractivity: 78.7939 cm^3
• Polarizability: 30.543932 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds