Molecule
ID:81288
General Information
Molecular Formula
C₁₂H₁₄ClN₅O₃S
Molecular Mass
343.78926
Exact Mass
343.05058801
Charge
0
InChI
InChI=1S/C12H14ClN5O3S/c1-8-10(11(13)18(2)16-8)22(20,21)17-15-12(19)14-9-6-4-3-5-7-9/h3-7,17H,1-2H3,(H2,14,15,19)
InChIKey
SGWKZHSNPHIFCK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)NNS(=O)(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
S(=O)(=O)(c1c(n(C)nc1C)Cl)NNC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
3.2140858
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6818802
LogD (pH = 7.4)
1.6838443
Log P
0.77581173
Molar Refractivity
94.5144
Polarizability
31.819206
Polar Surface Area
105.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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