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

• ChemBase ID: 200205
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: N1/C(=N/CCCC(=O)O)/CCCc2c1cccc2
• Canonical SMILES: OC(=O)CCC/N=C/1\CCCc2c(N1)cccc2
• InChI: InChI=1S/C14H18N2O2/c17-14(18)9-4-10-15-13-8-3-6-11-5-1-2-7-12(11)16-13/h1-2,5,7H,3-4,6,8-10H2,(H,15,16)(H,17,18)
• InChIKey: CWCMOJCXPIFZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256115
• PubChem CID: 1636055

CALCULATED PROPERTIES

• Acid pKa: 4.1878667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5394464
• LogD (pH = 7.4): 0.53903073
• Log P: 0.5505462
• Molar Refractivity: 71.2797 cm^3
• Polarizability: 26.629599 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds