3-hydroxy-4-(pyrrolidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 193185
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCCC1)O)CCCC3
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C18H21NO3/c20-16-8-7-13-12-5-1-2-6-14(12)18(21)22-17(13)15(16)11-19-9-3-4-10-19/h7-8,20H,1-6,9-11H2
• InChIKey: HBXCIPLEXAZABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(pyrrolidin-1-ylmethyl)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-hydroxy-4-(pyrrolidin-1-ylmethyl)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164249095
• PubChem CID: 5397041

CALCULATED PROPERTIES

• Acid pKa: 6.5885806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51942176
• LogD (pH = 7.4): 1.5414201
• Log P: 1.5751052
• Molar Refractivity: 85.6521 cm^3
• Polarizability: 32.93795 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds