2-imino-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 2697
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: N=C(Cc1c[nH]c2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)C(=N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)
• InChIKey: LKYWXXAVLLVJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-imino-3-(1H-indol-3-yl)propanoic acid
• Synonyms: Imino-Tryptophan

Database IDs

• PubChem SID: 46507068; 160966146
• PubChem CID: 5599

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5023775
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.714575
• LogD (pH = 7.4): -0.992626
• Log P: 1.5429008
• Molar Refractivity: 66.2701 cm^3
• Polarizability: 22.287092 Å^3
• Polar Surface Area: 76.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.28
• LOG S: -3.22
• Solubility (Water): 1.22e-01 g/l

DETAILS

DrugBank - DB02988

Drug information: experimental