Molecule

ID:35810

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂S
Molecular Mass
252.33264
Exact Mass
252.09324876
Charge
0
InChI
InChI=1S/C12H16N2O2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h6-8,11H,1-5,13H2
InChIKey
WARDSNBFFKRZAZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(SC2CCCCC2)cc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(SC2CCCCC2)cc(c1)N)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3041215
LogD (pH = 7.4)
3.3042343
Log P
3.3042357
Molar Refractivity
71.9546
Polarizability
26.696997
Polar Surface Area
71.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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