Molecule

ID:104434

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂O₄S
Molecular Mass
224.19336
Exact Mass
223.98917762
Charge
0
InChI
InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
InChIKey
NQUNIMFHIWQQGJ-UHFFFAOYSA-N
Canonic Smiles
N#CSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
OC(=O)c1c(ccc(SC#N)c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.1307614
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2729481
LogD (pH = 7.4)
-1.6534214
Log P
1.8682127
Molar Refractivity
54.5043
Polarizability
19.451265
Polar Surface Area
106.91
Rotatable Bonds
3
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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