2-{[(2Z)-1,2,3,4-tetrahydroquinolin-2-ylidene]amino}acetic acid hydrate

• ChemBase ID: 198382
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N1/C(=N\CC(=O)O)/CCc2c1cccc2.O
• Canonical SMILES: OC(=O)C/N=C\1/CCc2c(N1)cccc2.O
• InChI: InChI=1S/C11H12N2O2.H2O/c14-11(15)7-12-10-6-5-8-3-1-2-4-9(8)13-10;/h1-4H,5-7H2,(H,12,13)(H,14,15);1H2
• InChIKey: PJAPAEYLAHMRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2Z)-1,2,3,4-tetrahydroquinolin-2-ylidene]amino}acetic acid hydrate
• IUPAC Traditional name: [(2Z)-3,4-dihydro-1H-quinolin-2-ylideneamino]acetic acid hydrate

Database IDs

• PubChem SID: 164254292
• PubChem CID: 2882586

CALCULATED PROPERTIES

• Acid pKa: 2.8764749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41259906
• LogD (pH = 7.4): -0.54301316
• Log P: -0.41310304
• Molar Refractivity: 57.2243 cm^3
• Polarizability: 21.116934 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds