Molecule

ID:28648

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂S
Molecular Mass
195.1985
Exact Mass
195.01024742
Charge
0
InChI
InChI=1S/C7H5N3O2S/c8-7-9-6-4(10(11)12)2-1-3-5(6)13-7/h1-3H,(H2,8,9)
InChIKey
XPYJFCKUPMJFHE-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(ccc2)[N+](=O)[O-]
Isomeric Smiles
c12c([N+](=O)[O-])cccc2sc(n1)N
Calculated Properties
JChem
Acid pKa
15.258617
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9087585
LogD (pH = 7.4)
1.9087797
Log P
1.90878
Molar Refractivity
47.6229
Polarizability
18.67111
Polar Surface Area
82.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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