6-chloro-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

• ChemBase ID: 129488
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: C=CCN1CCc2c(c(c(cc2C(C1)c1ccccc1)O)O)Cl
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Cl)O)O
• InChI: InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
• InChIKey: HJWHHQIVUHOBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• IUPAC Traditional name: 6-chloro-1-phenyl-3-(prop-2-en-1-yl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
• Synonyms: SKF-82,958

Database IDs

• CAS Number: 80751-65-1
• PubChem SID: 162223781
• PubChem CID: 1225
• CHEMBL: 317741
• Chemspider ID: 1188
• Wikipedia Title: SKF-82,958

CALCULATED PROPERTIES

• Acid pKa: 6.535631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2975607
• LogD (pH = 7.4): 3.2952049
• Log P: 3.329867
• Molar Refractivity: 95.1612 cm^3
• Polarizability: 36.30489 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true