16-butanoyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 192956
• Molecular Formular: C20H15NO3
• Molecular Mass: 317.338
• Monoisotopic Mass: 317.10519335
• SMILES: c12c(c(=O)[nH]c3c1c(c(=O)c1c2cccc1)ccc3)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C20H15NO3/c1-2-6-15(22)18-17-11-7-3-4-8-12(11)19(23)13-9-5-10-14(16(13)17)21-20(18)24/h3-5,7-10H,2,6H2,1H3,(H,21,24)
• InChIKey: VUEQYKQTUPFQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-butanoyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-butanoyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164248866
• PubChem CID: 5396097

CALCULATED PROPERTIES

• Acid pKa: 12.522201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.578421
• LogD (pH = 7.4): 3.5784183
• Log P: 3.5784214
• Molar Refractivity: 102.2027 cm^3
• Polarizability: 34.495476 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds