3-chloro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

• ChemBase ID: 193358
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: N12C(=O)c3c(C1CC(c1c2c(Cl)ccc1)C)cccc3C(=O)O
• Canonical SMILES: CC1CC2c3cccc(c3C(=O)N2c2c1cccc2Cl)C(=O)O
• InChI: InChI=1S/C18H14ClNO3/c1-9-8-14-11-5-2-6-12(18(22)23)15(11)17(21)20(14)16-10(9)4-3-7-13(16)19/h2-7,9,14H,8H2,1H3,(H,22,23)
• InChIKey: RGOIRMSFDXYJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid
• IUPAC Traditional name: 3-chloro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

Database IDs

• PubChem SID: 164249268
• PubChem CID: 4315061

CALCULATED PROPERTIES

• Acid pKa: 2.8553789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1809072
• LogD (pH = 7.4): 0.28385153
• Log P: 3.773295
• Molar Refractivity: 87.4524 cm^3
• Polarizability: 33.067276 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (1:5)
• Classification: Derivatives & analogs of Natural Compounds