4-[(dimethylamino)methyl]-3-hydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 193382
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c12oc(=O)c3c(c2ccc(c1CN(C)C)O)CCCC3
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C16H19NO3/c1-17(2)9-13-14(18)8-7-11-10-5-3-4-6-12(10)16(19)20-15(11)13/h7-8,18H,3-6,9H2,1-2H3
• InChIKey: JCDVHVDEIKFSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249292
• PubChem CID: 5397040

CALCULATED PROPERTIES

• Acid pKa: 6.5837646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20383587
• LogD (pH = 7.4): 1.2190866
• Log P: 1.2219512
• Molar Refractivity: 78.1111 cm^3
• Polarizability: 29.983408 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