Molecule

ID:104292

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂S
Molecular Mass
195.1985
Exact Mass
195.01024742
Charge
0
InChI
InChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
InChIKey
YPXQSGWOGQPLQO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nc([nH]2)S
Isomeric Smiles
[O-][N+](=O)c1ccc2[nH]c(S)nc2c1
Calculated Properties
JChem
Acid pKa
7.4234905
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9715137
LogD (pH = 7.4)
1.7029103
Log P
1.9769454
Molar Refractivity
48.7721
Polarizability
19.581583
Polar Surface Area
71.82
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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