Molecule

ID:113784

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃S
Molecular Mass
213.68722
Exact Mass
213.01274595
Charge
0
InChI
InChI=1S/C8H8ClN3S/c1-4-2-3-5(9)7-6(4)11-8(12-10)13-7/h2-3H,10H2,1H3,(H,11,12)
InChIKey
XAIZTSNQCCWIKE-UHFFFAOYSA-N
Canonic Smiles
NNc1sc2c(n1)c(C)ccc2Cl
Isomeric Smiles
c12c(nc(s1)NN)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
15.768114
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1356263
LogD (pH = 7.4)
3.155051
Log P
3.3068304
Molar Refractivity
56.1547
Polarizability
21.829813
Polar Surface Area
50.94
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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