Molecule

ID:77849

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₂S
Molecular Mass
205.23308
Exact Mass
205.01974947
Charge
0
InChI
InChI=1S/C10H7NO2S/c12-11(13)10-3-1-2-8(6-10)9-4-5-14-7-9/h1-7H
InChIKey
QXYUBMJPUHIKTG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1cscc1
Isomeric Smiles
s1cc(c2cc(ccc2)[N+](=O)[O-])cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3408973
LogD (pH = 7.4)
3.3408973
Log P
3.3408973
Molar Refractivity
55.6247
Polarizability
21.77748
Polar Surface Area
45.82
Rotatable Bonds
2
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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