Molecule

ID:81409

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c1-4-18-14(17)11(8-15)13(19)16-12-9(2)6-5-7-10(12)3/h5-7,16,19H,4H2,1-3H3
InChIKey
HIAILPSESUQYPI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C(/Nc1c(C)cccc1C)\S)/C#N
Isomeric Smiles
N(c1c(cccc1C)C)/C(=C(/C(=O)OCC)\C#N)/S
Calculated Properties
JChem
Acid pKa
6.5817127
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7105362
LogD (pH = 7.4)
3.0316992
Log P
3.7431693
Molar Refractivity
89.3188
Polarizability
29.489145
Polar Surface Area
62.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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