16-butanoyl-10-chloro-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: 192838
• Molecular Formular: C20H14ClNO3
• Molecular Mass: 351.78306
• Monoisotopic Mass: 351.06622099
• SMILES: c12c(c(=O)[nH]c3c1c(c(=O)c1c2cccc1)c(cc3)Cl)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3c(cc2)Cl
• InChI: InChI=1S/C20H14ClNO3/c1-2-5-14(23)18-15-10-6-3-4-7-11(10)19(24)16-12(21)8-9-13(17(15)16)22-20(18)25/h3-4,6-9H,2,5H2,1H3,(H,22,25)
• InChIKey: UYAINZPIPHVQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-butanoyl-10-chloro-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-10-chloro-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: 164248748
• PubChem CID: 5522959

CALCULATED PROPERTIES

• Acid pKa: 12.542012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.182466
• LogD (pH = 7.4): 4.182463
• Log P: 4.182466
• Molar Refractivity: 107.0075 cm^3
• Polarizability: 36.383984 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