7-hydroxy-6-(pyrrolidin-1-ylmethyl)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 193466
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c12oc(=O)c3c(c2ccc(c1CN1CCCC1)O)CCC3
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H19NO3/c19-15-7-6-12-11-4-3-5-13(11)17(20)21-16(12)14(15)10-18-8-1-2-9-18/h6-7,19H,1-5,8-10H2
• InChIKey: XCHZXOAINJSZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-(pyrrolidin-1-ylmethyl)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-hydroxy-6-(pyrrolidin-1-ylmethyl)-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164249376
• PubChem CID: 5397111

CALCULATED PROPERTIES

• Molar Refractivity: 81.0511 cm^3
• Polarizability: 31.096945 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.5885334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.074892566
• LogD (pH = 7.4): 1.0968573
• Log P: 1.1305376

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds