5-(2,3-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 853188
• Molecular Formular: C15H13Cl2N
• Molecular Mass: 278.17642
• Monoisotopic Mass: 277.04250478
• SMILES: c1(c2c(c(Cl)ccc2)Cl)c2c(CNCC2)ccc1
• Canonical SMILES: Clc1cccc(c1Cl)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H13Cl2N/c16-14-6-2-5-13(15(14)17)12-4-1-3-10-9-18-8-7-11(10)12/h1-6,18H,7-9H2
• InChIKey: KISVMXFLHIZYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(2,3-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(2,3-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2672601
• LogD (pH = 7.4): 2.4268057
• Log P: 4.426798
• Molar Refractivity: 77.3614 cm^3
• Polarizability: 31.293854 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.08
• LOG S: -3.71
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1