Molecule

ID:21076

General Information
Structure
Molecular Formula
C₁₇H₁₇Cl₂NO₂
Molecular Mass
338.22838
Exact Mass
337.06363415
Charge
0
InChI
InChI=1S/C17H16ClNO2.ClH/c18-14-5-1-12(2-6-14)17(20)13-3-7-15(8-4-13)21-16-9-10-19-11-16;/h1-8,16,19H,9-11H2;1H
InChIKey
AMHKRWGIYXTTEN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)c1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(OC2CCNC2)cc1)c1ccc(cc1)Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.23619252
LogD (pH = 7.4)
0.8085438
Log P
3.4627707
Molar Refractivity
83.1925
Polarizability
32.679615
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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