2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]hexanoic acid

• ChemBase ID: 183405
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CCCC)O)CCCC3
• Canonical SMILES: CCCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H25NO5/c1-2-3-8-16(19(23)24)21-11-15-17(22)10-9-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h9-10,16,21-22H,2-8,11H2,1H3,(H,23,24)
• InChIKey: KKAFURCHZPIDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]hexanoic acid
• IUPAC Traditional name: 2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]hexanoic acid

Database IDs

• PubChem SID: 164239315
• PubChem CID: 5863207

CALCULATED PROPERTIES

• Acid pKa: 1.2698363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1118326
• LogD (pH = 7.4): 0.29127002
• Log P: 1.1437446
• Molar Refractivity: 97.1209 cm^3
• Polarizability: 37.881454 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds