Molecule

ID:123122

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃S
Molecular Mass
199.66064
Exact Mass
198.99709589
Charge
0
InChI
InChI=1S/C7H6ClN3S/c8-4-1-2-6-5(3-4)10-7(11-9)12-6/h1-3H,9H2,(H,10,11)
InChIKey
MJAOIHNAUFRSRU-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(s1)ccc(c2)Cl
Isomeric Smiles
n1c(sc2c1cc(cc2)Cl)NN
Calculated Properties
JChem
Acid pKa
3.9946604
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4017198
LogD (pH = 7.4)
2.414864
Log P
2.793409
Molar Refractivity
51.1135
Polarizability
20.0523
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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