2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]acetic acid

• ChemBase ID: 192818
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)NCC(=O)O)C)C
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C19H21NO6/c1-10-7-14(25-11(2)18(23)20-9-16(21)22)17-12-5-3-4-6-13(12)19(24)26-15(17)8-10/h7-8,11H,3-6,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: BALLDRSEUITJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]acetic acid
• IUPAC Traditional name: [2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]acetic acid

Database IDs

• PubChem SID: 164248728
• PubChem CID: 3497405

CALCULATED PROPERTIES

• Acid pKa: 3.1203241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15083335
• LogD (pH = 7.4): -1.2575096
• Log P: 2.2009306
• Molar Refractivity: 92.4739 cm^3
• Polarizability: 35.78227 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