(5S)-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylic acid

• ChemBase ID: 217067
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c12c(C[C@H](N3C1CCC3=O)C(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(C3N1C(=O)CC3)[nH]c1c2cccc1
• InChI: InChI=1S/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11?,12-/m0/s1
• InChIKey: NVWTUEWEKRBVPS-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylic acid
• IUPAC Traditional name: (5S)-3-oxo-1H,2H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylic acid

Database IDs

• PubChem SID: 164272977
• PubChem CID: 16407200

CALCULATED PROPERTIES

• Acid pKa: 3.9438264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38658565
• LogD (pH = 7.4): -2.0135007
• Log P: 1.1768981
• Molar Refractivity: 71.5409 cm^3
• Polarizability: 28.677069 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds