Molecule

ID:52079

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃S
Molecular Mass
201.67652
Exact Mass
201.01274595
Charge
0
InChI
InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
YUSLJYYTYKWSHL-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cccc(c1)Cl
Isomeric Smiles
NNC(=S)Nc1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
9.310924
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.068458
LogD (pH = 7.4)
2.0697353
Log P
2.0748491
Molar Refractivity
56.8775
Polarizability
21.164835
Polar Surface Area
50.08
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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