(2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 3088
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: OC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]2[C@H](N1)CCCC2
• InChI: InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m0/s1
• InChIKey: CQYBNXGHMBNGCG-RNJXMRFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: (2S,3aS,7aR)-octahydro-1H-indole-2-carboxylic acid
• Synonyms: Octahydroindole-2-Carboxylic Acid

Database IDs

• PubChem SID: 160966532; 46509061
• PubChem CID: 7408450

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.090433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2838491
• LogD (pH = 7.4): -1.2837329
• Log P: -1.2837219
• Molar Refractivity: 44.2775 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.05
• LOG S: -1.19
• Solubility (Water): 1.09e+01 g/l

DETAILS

DrugBank - DB03409

Drug information: experimental