Molecule

ID:54110

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-4-16-12(15)10-9(13)8-6(2)5-7(3)14-11(8)17-10/h5H,4,13H2,1-3H3
InChIKey
NUXMTIQMQARQAV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1N)c(C)cc(n2)C
Isomeric Smiles
c1(N)c(sc2c1c(cc(n2)C)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9572542
LogD (pH = 7.4)
2.9576452
Log P
2.9576502
Molar Refractivity
68.0849
Polarizability
25.88439
Polar Surface Area
65.21
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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