Molecule

ID:57671

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃S₂
Molecular Mass
257.76292
Exact Mass
256.98481695
Charge
0
InChI
InChI=1S/C9H8ClN3S2/c10-7-4-2-1-3-6(7)5-14-9-13-12-8(11)15-9/h1-4H,5H2,(H2,11,12)
InChIKey
YUZFGWJPVMGTOQ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCc1ccccc1Cl
Isomeric Smiles
s1c(nnc1N)SCc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
14.472681
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1408212
LogD (pH = 7.4)
3.140823
Log P
3.140823
Molar Refractivity
67.2617
Polarizability
24.80604
Polar Surface Area
51.8
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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