2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetic acid

• ChemBase ID: 190891
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)O)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)O
• InChI: InChI=1S/C17H17NO6/c19-15(18-8-16(20)21)9-23-10-5-6-12-11-3-1-2-4-13(11)17(22)24-14(12)7-10/h5-7H,1-4,8-9H2,(H,18,19)(H,20,21)
• InChIKey: VMUKSCVICJMNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetic acid
• IUPAC Traditional name: [2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetic acid

Database IDs

• PubChem SID: 164246801
• PubChem CID: 905537

CALCULATED PROPERTIES

• Acid pKa: 3.0540695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2943095
• LogD (pH = 7.4): -2.3490663
• Log P: 1.118745
• Molar Refractivity: 82.9388 cm^3
• Polarizability: 32.19709 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