Molecule

ID:44296

General Information
Structure
Molecular Formula
C₉H₆N₂O₃S
Molecular Mass
222.22054
Exact Mass
222.00991306
Charge
0
InChI
InChI=1S/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2
InChIKey
ABKJWLHODKUEJA-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1c(cccc1C(=O)CSC#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.022311
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7536347
LogD (pH = 7.4)
1.7536337
Log P
1.7536348
Molar Refractivity
57.3722
Polarizability
20.7918
Polar Surface Area
86.68
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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