Molecule

ID:114623

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-7(2)6-16-11(15)8-3-4-9-10(5-8)17-12(13)14-9/h3-5,7H,6H2,1-2H3,(H2,13,14)
InChIKey
LPVBAMUYNRVAGP-UHFFFAOYSA-N
Canonic Smiles
CC(COC(=O)c1ccc2c(c1)sc(n2)N)C
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)OCC(C)C)cc2)N
Calculated Properties
JChem
Acid pKa
16.1989
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2043445
LogD (pH = 7.4)
3.2164197
Log P
3.2165759
Molar Refractivity
67.0719
Polarizability
26.701736
Polar Surface Area
65.21
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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