Molecule

ID:133460

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₃O₂S
Molecular Mass
338.25328
Exact Mass
337.04185316
Charge
0
InChI
InChI=1S/C12H15N3O2S.2ClH/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12;;/h2-6,9,13,15H,7-8H2,1H3;2*1H
InChIKey
RJJLZYZEVNCZIW-UHFFFAOYSA-N
Canonic Smiles
CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
Isomeric Smiles
CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
Calculated Properties
JChem
Acid pKa
10.072229
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8287084
LogD (pH = 7.4)
-1.3512827
Log P
-0.10264419
Molar Refractivity
70.1303
Polarizability
29.263464
Polar Surface Area
71.09
Rotatable Bonds
4
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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