Molecule

ID:61871

General Information
Structure
Molecular Formula
C₁₃H₁₅Cl₃N₂O₂
Molecular Mass
337.6294
Exact Mass
336.01991077
Charge
0
InChI
InChI=1S/C13H14Cl2N2O2.ClH/c14-9-1-2-11(10(15)7-9)17-8-13(19-12(17)18)3-5-16-6-4-13;/h1-2,7,16H,3-6,8H2;1H
InChIKey
JLFDTXFYLLEYIV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)N1CC2(OC1=O)CCNCC2.Cl
Isomeric Smiles
N1(C(=O)OC2(C1)CCNCC2)c1c(cc(cc1)Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9205462
LogD (pH = 7.4)
-0.21744986
Log P
2.2984047
Molar Refractivity
73.3471
Polarizability
29.001076
Polar Surface Area
41.57
Rotatable Bonds
1
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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