Molecule

ID:45334

General Information
Structure
Molecular Formula
C₈H₁₁Cl₂N₃S
Molecular Mass
252.16404
Exact Mass
251.00507373
Charge
0
InChI
InChI=1S/C8H9N3S.2ClH/c9-5-6-4-7(11-10-6)8-2-1-3-12-8;;/h1-4H,5,9H2,(H,10,11);2*1H
InChIKey
JENFNKGNKSIHJE-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c(c1)c1cccs1.Cl.Cl
Isomeric Smiles
c1([nH]nc(c1)CN)c1sccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.764216
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7845867
LogD (pH = 7.4)
-0.137485
Log P
0.82904464
Molar Refractivity
49.6002
Polarizability
20.106833
Polar Surface Area
54.7
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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