Molecule

ID:45052

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-2-16-12(15)7-4-3-5-9-10(7)8(6-13)11(14)17-9/h7H,2-5,14H2,1H3
InChIKey
BHUBUJRJDMFTKE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCCc2c1c(C#N)c(s2)N
Isomeric Smiles
c1(c2c(sc1N)CCCC2C(=O)OCC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.256994
LogD (pH = 7.4)
2.256994
Log P
2.256994
Molar Refractivity
65.9236
Polarizability
24.849302
Polar Surface Area
76.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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