Molecule

ID:77548

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃S
Molecular Mass
227.7138
Exact Mass
227.02839602
Charge
0
InChI
InChI=1S/C9H9N3S.ClH/c10-9-12-11-8(6-13-9)7-4-2-1-3-5-7;/h1-5H,6H2,(H2,10,12);1H
InChIKey
FWCMBEVJMSPOID-UHFFFAOYSA-N
Canonic Smiles
NC1=NN=C(CS1)c1ccccc1.Cl
Isomeric Smiles
N1=C(c2ccccc2)CSC(=N1)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3851808
LogD (pH = 7.4)
1.3903826
Log P
1.3904494
Molar Refractivity
55.0708
Polarizability
20.790155
Polar Surface Area
50.74
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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