Molecule

ID:5690

General Information
Structure
Molecular Formula
C₉H₈ClN₃S
Molecular Mass
225.69792
Exact Mass
225.01274595
Charge
0
InChI
InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
InChIKey
YXVAYMRODBYXIQ-UHFFFAOYSA-N
Canonic Smiles
CSc1nnc([nH]1)c1ccc(cc1)Cl
Isomeric Smiles
CSc1nnc([nH]1)c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
8.420738
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8350656
LogD (pH = 7.4)
2.8010926
Log P
2.835606
Molar Refractivity
71.3676
Polarizability
23.309086
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-2.94
Solubility (Water)
2.58e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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