Molecule

ID:100985

General Information
Structure
Molecular Formula
C₇H₅N₃O₂S
Molecular Mass
195.1985
Exact Mass
195.01024742
Charge
0
InChI
InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChIKey
LDTCWISGJYTXDC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2c(N)nsc2cc1
Isomeric Smiles
c12c(nsc2ccc([N+](=O)[O-])c1)N
Calculated Properties
JChem
Acid pKa
17.189028
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7436186
LogD (pH = 7.4)
1.7439536
Log P
1.7439579
Molar Refractivity
49.5677
Polarizability
18.659191
Polar Surface Area
82.05
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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