Molecule

ID:88048

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₄S
Molecular Mass
214.19854
Exact Mass
214.00482768
Charge
0
InChI
InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11)
InChIKey
WBPUHBNGHSAAGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ncccc1[N+](=O)[O-]
Isomeric Smiles
n1c(c(ccc1)[N+](=O)[O-])SCC(=O)O
Calculated Properties
JChem
Acid pKa
2.541006
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7732021
LogD (pH = 7.4)
-2.4248328
Log P
1.0848817
Molar Refractivity
50.5304
Polarizability
18.743507
Polar Surface Area
96.01
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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