Molecule

ID:101013

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₃S
Molecular Mass
222.22054
Exact Mass
222.00991306
Charge
0
InChI
InChI=1S/C9H6N2O3S/c10-5-6-11-9(12)7-3-1-2-4-8(7)15(11,13)14/h1-4H,6H2
InChIKey
XOOUGZKBOROESV-UHFFFAOYSA-N
Canonic Smiles
N#CCN1C(=O)c2c(S1(=O)=O)cccc2
Isomeric Smiles
S1(=O)(=O)N(C(=O)c2c1cccc2)CC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.20842175
LogD (pH = 7.4)
0.20842175
Log P
0.20842175
Molar Refractivity
52.3549
Polarizability
20.215319
Polar Surface Area
78.24
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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