Molecule

ID:88535

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇NO₂S
Molecular Mass
229.25448
Exact Mass
229.01974947
Charge
0
InChI
InChI=1S/C12H7NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
InChIKey
GXLYVLHWXVRVKI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2
Isomeric Smiles
s1c2c(cccc2)c2c1ccc(c2)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8848376
LogD (pH = 7.4)
3.8848376
Log P
3.8848376
Molar Refractivity
61.9529
Polarizability
25.887741
Polar Surface Area
43.14
Rotatable Bonds
1
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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