Molecule

ID:120928

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-16-11(15)10-9(17-12(13)14-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,13,14)
InChIKey
SYBQNCMETFYWLO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1Cc1ccccc1)N
Isomeric Smiles
c1(c(sc(n1)N)Cc1ccccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.77521
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9002912
LogD (pH = 7.4)
2.9009154
Log P
2.9009235
Molar Refractivity
66.7687
Polarizability
25.059553
Polar Surface Area
65.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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