Molecule

ID:57746

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃O₄S₂
Molecular Mass
351.40072
Exact Mass
351.03474791
Charge
0
InChI
InChI=1S/C14H13N3O4S2/c1-10-6-8-11(9-7-10)22(18,19)17-15-14-12-4-2-3-5-13(12)23(20,21)16-14/h2-9,17H,1H3,(H,15,16)
InChIKey
IFTYVPQMKBXUDF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)NNC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NNS(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.169426
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.6649588
LogD (pH = 7.4)
1.6701059
Log P
1.6649086
Molar Refractivity
96.5234
Polarizability
34.13168
Polar Surface Area
104.7
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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