Molecule

ID:86527

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃S
Molecular Mass
213.68722
Exact Mass
213.01274595
Charge
0
InChI
InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
InChIKey
ZGPJVXICCFYSRT-UHFFFAOYSA-N
Canonic Smiles
NC(=S)N/N=C/c1ccccc1Cl
Isomeric Smiles
N(=C\c1ccccc1Cl)/NC(=S)N
Calculated Properties
JChem
Acid pKa
11.705357
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.2692847
LogD (pH = 7.4)
2.2693267
Log P
2.269329
Molar Refractivity
59.0374
Polarizability
22.311327
Polar Surface Area
50.41
Rotatable Bonds
2
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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