Molecule

ID:40796

General Information
Structure
Molecular Formula
C₅H₄N₂O₂S
Molecular Mass
156.16246
Exact Mass
155.99934838
Charge
0
InChI
InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)
InChIKey
BHQUBONFIYNJDA-UHFFFAOYSA-N
Canonic Smiles
Sc1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(S)cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.585888
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3503056
LogD (pH = 7.4)
0.60203695
Log P
1.3832223
Molar Refractivity
39.5491
Polarizability
14.416456
Polar Surface Area
58.71
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
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Molecule Details
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References
Bioactivity
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