6-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 204237
• Molecular Formular: C19H22ClNO6
• Molecular Mass: 395.83408
• Monoisotopic Mass: 395.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C19H22ClNO6/c1-11-12(6-7-17(23)21-8-4-2-3-5-18(24)25)19(26)27-16-10-15(22)14(20)9-13(11)16/h9-10,22H,2-8H2,1H3,(H,21,23)(H,24,25)
• InChIKey: WLLYVHHKZLABHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164260147
• PubChem CID: 6141491

CALCULATED PROPERTIES

• Acid pKa: 4.46422
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5167301
• LogD (pH = 7.4): -1.3338481
• Log P: 2.6572077
• Molar Refractivity: 99.3007 cm^3
• Polarizability: 38.441143 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds