Molecule
ID:74696
General Information
Molecular Formula
C₇H₅N₃O₂S
Molecular Mass
195.1985
Exact Mass
195.01024742
Charge
0
InChI
InChI=1S/C7H5N3O2S/c8-3-4-6(10-2-1-9-4)13-5(3)7(11)12/h1-2H,8H2,(H,11,12)
InChIKey
UJUCBOIXAMPUQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1N)nccn2
Isomeric Smiles
s1c2nccnc2c(c1C(=O)O)N
Calculated Properties
JChem
Acid pKa
4.026524
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.70569944
LogD (pH = 7.4)
-2.365325
Log P
0.7783345
Molar Refractivity
46.4056
Polarizability
17.641434
Polar Surface Area
89.1
Rotatable Bonds
1
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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