Molecule

ID:37726

General Information
Structure
Molecular Formula
C₅H₆ClN₃OS
Molecular Mass
191.63864
Exact Mass
190.99201051
Charge
0
InChI
InChI=1S/C5H6ClN3OS/c1-3(6)4(10)8-5-9-7-2-11-5/h2-3H,1H3,(H,8,9,10)
InChIKey
DABZOVVOBDHPTI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1nncs1)Cl
Isomeric Smiles
c1(NC(=O)C(Cl)C)scnn1
Calculated Properties
JChem
Acid pKa
10.173504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7763513
LogD (pH = 7.4)
0.77566576
Log P
0.77636033
Molar Refractivity
44.9726
Polarizability
16.035606
Polar Surface Area
54.88
Rotatable Bonds
2
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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