2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

• ChemBase ID: 199913
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NCC(=O)O)C)CCC3
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H19NO6/c1-9-14(24-10(2)17(22)19-8-15(20)21)7-6-12-11-4-3-5-13(11)18(23)25-16(9)12/h6-7,10H,3-5,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: OXJHJQOKTYQZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255823
• PubChem CID: 3754788

CALCULATED PROPERTIES

• Acid pKa: 3.3307219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3972997
• LogD (pH = 7.4): -1.6630486
• Log P: 1.756362
• Molar Refractivity: 87.8729 cm^3
• Polarizability: 33.953243 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