Molecule

ID:87524

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄S
Molecular Mass
226.68598
Exact Mass
226.00799492
Charge
0
InChI
InChI=1S/C8H7ClN4S/c9-6-1-3-7(4-2-6)14-5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
InChIKey
CHUZWYSHNLSTHB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)SCc1nnn[nH]1
Isomeric Smiles
n1nnc([nH]1)CSc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.3211217
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6118631
LogD (pH = 7.4)
1.68362
Log P
2.6710858
Molar Refractivity
59.8437
Polarizability
21.772121
Polar Surface Area
54.46
Rotatable Bonds
3
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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