Molecule

ID:44181

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃S
Molecular Mass
265.3281
Exact Mass
265.07726435
Charge
0
InChI
InChI=1S/C13H15NO3S/c15-9-10-8-11(14(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-9,12H,1-5H2
InChIKey
KKPVOEAECFNQNB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1SC1CCCCC1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C=O)SC1CCCCC1)[N+](=O)[O-]
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
27.464422
Polar Surface Area
62.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
Navigation
CAS 175278-46-3|2-(cyclohexylsulfanyl)-5-nitrobenzaldehyde|2-(cyclohexylsulfanyl)-5-nitrobenzaldehyde|2-(Cyclohexylsulfanyl)-5-nitrobenzenecarbaldehyde|2-(Cyclohexylthio)-5-nitrobenzaldehyde | Molfinder