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

• ChemBase ID: 183165
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CCC)O)CCCC3
• Canonical SMILES: CCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H23NO5/c1-2-5-15(18(22)23)20-10-14-16(21)9-8-12-11-6-3-4-7-13(11)19(24)25-17(12)14/h8-9,15,20-21H,2-7,10H2,1H3,(H,22,23)
• InChIKey: XYIXRUSSFODCSE-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]pentanoic acid
• IUPAC Traditional name: 2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]pentanoic acid

Database IDs

• PubChem SID: 164239075
• PubChem CID: 5846913

CALCULATED PROPERTIES

• Acid pKa: 1.2009485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6672519
• LogD (pH = 7.4): -0.15331295
• Log P: 0.6992589
• Molar Refractivity: 92.5199 cm^3
• Polarizability: 36.04542 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds