Molecule

ID:44261

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₃S
Molecular Mass
265.3281
Exact Mass
265.07726435
Charge
0
InChI
InChI=1S/C13H15NO3S/c15-9-10-6-7-13(12(8-10)14(16)17)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKey
SXIMCYMJTYWOMN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])SC1CCCCC1
Isomeric Smiles
c1c(c(cc(c1)C=O)[N+](=O)[O-])SC1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.845664
LogD (pH = 7.4)
3.845664
Log P
3.845664
Molar Refractivity
73.8382
Polarizability
27.46935
Polar Surface Area
62.89
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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