10-chloro-16-hydroxy-14-methyl-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: 188802
• Molecular Formular: C17H10ClNO3
• Molecular Mass: 311.7192
• Monoisotopic Mass: 311.03492087
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Cl)C)O
• Canonical SMILES: Clc1ccc2c3c1c(=O)c1ccccc1c3c(c(=O)n2C)O
• InChI: InChI=1S/C17H10ClNO3/c1-19-11-7-6-10(18)13-14(11)12(16(21)17(19)22)8-4-2-3-5-9(8)15(13)20/h2-7,21H,1H3
• InChIKey: QZGHXRVKXIKHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloro-16-hydroxy-14-methyl-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: 10-chloro-16-hydroxy-14-methyl-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: 164244712
• PubChem CID: 5416646

CALCULATED PROPERTIES

• Acid pKa: 5.507658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4406426
• LogD (pH = 7.4): 0.8497645
• Log P: 2.7377346
• Molar Refractivity: 93.2375 cm^3
• Polarizability: 31.41384 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds