Molecule

ID:113774

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃S
Molecular Mass
199.66064
Exact Mass
198.99709589
Charge
0
InChI
InChI=1S/C7H6ClN3S/c8-4-2-1-3-5-6(4)10-7(11-9)12-5/h1-3H,9H2,(H,10,11)
InChIKey
VATAQQYXLCOZEX-UHFFFAOYSA-N
Canonic Smiles
NNc1sc2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c(sc2c1c(Cl)ccc2)NN
Calculated Properties
JChem
Acid pKa
3.8834069
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.437427
LogD (pH = 7.4)
2.4476483
Log P
2.793409
Molar Refractivity
51.1135
Polarizability
20.07619
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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