3-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 192614
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C19H21NO6/c1-10-8-14(25-11(2)18(23)20-7-6-16(21)22)17-12-4-3-5-13(12)19(24)26-15(17)9-10/h8-9,11H,3-7H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: LEVXTFYBTAZILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164248524
• PubChem CID: 3604941

CALCULATED PROPERTIES

• Acid pKa: 3.7403467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23354968
• LogD (pH = 7.4): -1.295391
• Log P: 1.9933746
• Molar Refractivity: 92.5723 cm^3
• Polarizability: 35.78227 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds