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

• ChemBase ID: 207519
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C19H22ClNO6/c1-3-4-5-14(18(24)25)21-17(23)7-6-11-10(2)12-8-13(20)15(22)9-16(12)27-19(11)26/h8-9,14,22H,3-7H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: NBZYRINBIDMMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263429
• PubChem CID: 6149356

CALCULATED PROPERTIES

• Acid pKa: 3.6046193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2581031
• LogD (pH = 7.4): -1.2777046
• Log P: 3.2228203
• Molar Refractivity: 98.8642 cm^3
• Polarizability: 38.441143 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds