3-{[(2E)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylidene]amino}propanoic acid hydrate

• ChemBase ID: 191098
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1/C(=N/CCC(=O)O)/CCCc2c1cccc2.O
• Canonical SMILES: OC(=O)CC/N=C/1\CCCc2c(N1)cccc2.O
• InChI: InChI=1S/C13H16N2O2.H2O/c16-13(17)8-9-14-12-7-3-5-10-4-1-2-6-11(10)15-12;/h1-2,4,6H,3,5,7-9H2,(H,14,15)(H,16,17);1H2
• InChIKey: CTDGZGGSOJJRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-ylidene]amino}propanoic acid hydrate
• IUPAC Traditional name: 3-[(2E)-1,3,4,5-tetrahydro-1-benzazepin-2-ylideneamino]propanoic acid hydrate

Database IDs

• PubChem SID: 164247008
• PubChem CID: 2836473

CALCULATED PROPERTIES

• Acid pKa: 4.030421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25594407
• LogD (pH = 7.4): 0.2508182
• Log P: 0.26361993
• Molar Refractivity: 66.5247 cm^3
• Polarizability: 24.790924 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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