(10S)-5-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: 189151
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: N12C(=O)c3c([C@@H]1CC(c1c2ccc(c1)Cl)C)cccc3C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)C(C)C[C@@H]1N2C(=O)c2c1cccc2C(=O)O
• InChI: InChI=1S/C18H14ClNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23)/t9?,15-/m0/s1
• InChIKey: PYHHWEGRVRNGQT-POGJTHQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-5-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: (10S)-5-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: 164245061
• PubChem CID: 16397261

CALCULATED PROPERTIES

• Acid pKa: 2.8556738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1811672
• LogD (pH = 7.4): 0.28387746
• Log P: 3.773295
• Molar Refractivity: 87.4524 cm^3
• Polarizability: 33.050617 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds