Molecule

ID:87522

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂S₂
Molecular Mass
255.31666
Exact Mass
255.01361854
Charge
0
InChI
InChI=1S/C9H9N3O2S2/c10-12-16(13,14)9-5-4-8(15-9)7-3-1-2-6-11-7/h1-6,12H,10H2
InChIKey
MBEZESPCDNRIKO-UHFFFAOYSA-N
Canonic Smiles
NNS(=O)(=O)c1ccc(s1)c1ccccn1
Isomeric Smiles
s1c(ccc1S(=O)(=O)NN)c1ccccn1
Calculated Properties
JChem
Acid pKa
8.5586815
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0424447
LogD (pH = 7.4)
1.2057422
Log P
1.0413482
Molar Refractivity
61.3571
Polarizability
25.793608
Polar Surface Area
85.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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