Molecule

ID:57997

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c14-7-3-6-13-10(15)8-4-1-2-5-9(8)12-11(13)16/h1-2,4-5,14H,3,6-7H2,(H,12,16)
InChIKey
QGSCELNVXTZYSJ-UHFFFAOYSA-N
Canonic Smiles
OCCCn1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)CCCO
Calculated Properties
JChem
Acid pKa
5.3995013
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5526218
LogD (pH = 7.4)
0.65283245
Log P
1.880351
Molar Refractivity
67.8214
Polarizability
24.989109
Polar Surface Area
52.57
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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