Molecule

ID:30173

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c15-11(16)6-10-8-17-12(14-10)13-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)
InChIKey
VYXLBHQSHNQXGM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)NCc1ccccc1
Isomeric Smiles
n1c(scc1CC(=O)O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.4993324
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2440896
LogD (pH = 7.4)
-0.46470028
Log P
2.127976
Molar Refractivity
66.4817
Polarizability
24.892895
Polar Surface Area
62.22
Rotatable Bonds
5
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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