Molecule

ID:131572

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₅O₂S
Molecular Mass
329.80574
Exact Mass
329.07132346
Charge
0
InChI
InChI=1S/C12H15N5O2S.ClH/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11;/h1-5,8,17H,6-7H2,(H4,13,14,16);1H
InChIKey
GUGJQAFPKZZOIV-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCNS(=O)(=O)c1cccc2c1ccnc2.Cl
Isomeric Smiles
c1cc2cnccc2c(c1)S(=O)(=O)NCCNC(=N)N.Cl
Calculated Properties
JChem
Acid pKa
10.048164
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.972689
LogD (pH = 7.4)
-2.8494208
Log P
-0.9000623
Molar Refractivity
86.0703
Polarizability
30.744589
Polar Surface Area
120.96
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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