6-[(2-hydroxyphenyl)formamido]hexanoic acid

• ChemBase ID: 183431
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(C(=O)NCCCCCC(=O)O)c(O)cccc1
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1ccccc1O
• InChI: InChI=1S/C13H17NO4/c15-11-7-4-3-6-10(11)13(18)14-9-5-1-2-8-12(16)17/h3-4,6-7,15H,1-2,5,8-9H2,(H,14,18)(H,16,17)
• InChIKey: PBQUGICHNLXXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-hydroxyphenyl)formamido]hexanoic acid
• IUPAC Traditional name: 6-[(2-hydroxyphenyl)formamido]hexanoic acid

Database IDs

• PubChem SID: 164239341
• PubChem CID: 1770752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.76654893
• LogD (pH = 7.4): -0.9424167
• Log P: 2.2867913
• Molar Refractivity: 66.755 cm^3
• Polarizability: 25.373928 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.9896796

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds