2-[(1H-isoindol-3-yl)amino]acetic acid

• ChemBase ID: 181103
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1=C(c2c(C1)cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1=NCc2c1cccc2
• InChI: InChI=1S/C10H10N2O2/c13-9(14)6-12-10-8-4-2-1-3-7(8)5-11-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: YGANNNDFBTZKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-isoindol-3-yl)amino]acetic acid
• IUPAC Traditional name: (3H-isoindol-1-ylamino)acetic acid

Database IDs

• PubChem SID: 164237013
• PubChem CID: 927606

CALCULATED PROPERTIES

• Acid pKa: 2.6524072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0155535
• LogD (pH = 7.4): -2.0480273
• Log P: -2.016157
• Molar Refractivity: 51.6261 cm^3
• Polarizability: 19.340277 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds