Molecule

ID:12549

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃S
Molecular Mass
211.67134
Exact Mass
210.99709589
Charge
0
InChI
InChI=1S/C8H6ClN3S/c9-6-4-2-1-3-5(6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
JKSGNHRIXMYPIO-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)c1ccccc1Cl
Isomeric Smiles
n1nc(sc1c1ccccc1Cl)N
Calculated Properties
JChem
Acid pKa
14.704059
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.232426
LogD (pH = 7.4)
2.2324307
Log P
2.232431
Molar Refractivity
65.4693
Polarizability
20.56144
Polar Surface Area
51.8
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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