Molecule

ID:91196

General Information
Structure
Molecular Formula
C₁₃H₁₆Cl₃N₃O₂S
Molecular Mass
384.70904
Exact Mass
383.00288081
Charge
0
InChI
InChI=1S/C13H14ClN3O2S.2ClH/c14-12-1-2-13(10-3-4-16-9-11(10)12)20(18,19)17-7-5-15-6-8-17;;/h1-4,9,15H,5-8H2;2*1H
InChIKey
SIHZXYKCJZOLBN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c2c1cncc2)S(=O)(=O)N1CCNCC1.Cl.Cl
Isomeric Smiles
n1cc2c(c(ccc2Cl)S(=O)(=O)N2CCNCC2)cc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.79578084
LogD (pH = 7.4)
0.66795003
Log P
0.8665494
Molar Refractivity
77.8628
Polarizability
32.266644
Polar Surface Area
62.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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