Molecule

ID:114296

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃S
Molecular Mass
225.69792
Exact Mass
225.01274595
Charge
0
InChI
InChI=1S/C9H8ClN3S/c1-5-9(14-6(2)11-5)7-3-4-8(10)13-12-7/h3-4H,1-2H3
InChIKey
AOEASRKROYFFDN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)c1sc(nc1C)C
Isomeric Smiles
c1(c(nc(s1)C)C)c1nnc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5425947
LogD (pH = 7.4)
1.5430292
Log P
1.5430348
Molar Refractivity
58.4194
Polarizability
22.762417
Polar Surface Area
38.67
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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