Molecule

ID:26762

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-2-17-11-6-4-3-5-10(11)15-13(16)9-7-8-18-12(9)14/h3-8H,2,14H2,1H3,(H,15,16)
InChIKey
GKDPEFUUOHJAHS-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NC(=O)c1ccsc1N
Isomeric Smiles
c1(C(=O)Nc2c(OCC)cccc2)c(scc1)N
Calculated Properties
JChem
Acid pKa
11.032269
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0317752
LogD (pH = 7.4)
3.031683
Log P
3.0317793
Molar Refractivity
73.7694
Polarizability
27.111496
Polar Surface Area
64.35
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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