4-{[(2-hydroxyethyl)(methyl)amino]methyl}-2H,6H,7H,8H-cyclopenta[g]chromen-2-one

• ChemBase ID: 223400
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)CCC1)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1cc1CCCc1c2)C
• InChI: InChI=1S/C16H19NO3/c1-17(5-6-18)10-13-9-16(19)20-15-8-12-4-2-3-11(12)7-14(13)15/h7-9,18H,2-6,10H2,1H3
• InChIKey: YVTKSUJWRCUHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-2H,6H,7H,8H-cyclopenta[g]chromen-2-one
• IUPAC Traditional name: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6H,7H,8H-cyclopenta[g]chromen-2-one

Database IDs

• PubChem SID: 164279310
• PubChem CID: 7205086

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2487752
• Log P: 1.8283131
• Molar Refractivity: 78.5056 cm^3
• Polarizability: 29.846909 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.59318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4915394

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds