Molecule

ID:55360

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂Cl₂N₄S
Molecular Mass
279.18938
Exact Mass
278.01597276
Charge
0
InChI
InChI=1S/C9H10N4S.2ClH/c10-7(6-4-2-1-3-5-6)8-12-13-9(11)14-8;;/h1-5,7H,10H2,(H2,11,13);2*1H
InChIKey
NNRRIJQAGHVEMP-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C(c1ccccc1)N.Cl.Cl
Isomeric Smiles
c1(sc(nn1)N)C(c1ccccc1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.109166
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9709286
LogD (pH = 7.4)
0.51796365
Log P
0.73898023
Molar Refractivity
57.7212
Polarizability
21.339294
Polar Surface Area
77.82
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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