Molecule

ID:24835

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₄S
Molecular Mass
253.23458
Exact Mass
253.01572672
Charge
0
InChI
InChI=1S/C9H7N3O4S/c13-8(14)4-17-9-10-6-2-1-5(12(15)16)3-7(6)11-9/h1-3H,4H2,(H,10,11)(H,13,14)
InChIKey
SMTHPGGRKWIUEJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(nc2c([nH]1)ccc([N+](=O)[O-])c2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9063103
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.66989523
LogD (pH = 7.4)
-1.8145298
Log P
0.7854864
Molar Refractivity
60.7576
Polarizability
23.856573
Polar Surface Area
111.8
Rotatable Bonds
4
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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