Molecule

ID:34205

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂S
Molecular Mass
256.27982
Exact Mass
256.03064851
Charge
0
InChI
InChI=1S/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKey
KUWFTPAQURHOBN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])Sc1ccccc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9580758
LogD (pH = 7.4)
3.9580758
Log P
3.9580758
Molar Refractivity
71.7884
Polarizability
26.649988
Polar Surface Area
69.61
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
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Molecule Details
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References
Bioactivity
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