Molecule
ID:36892
General Information
Molecular Formula
C₁₅H₁₈N₂O₃S
Molecular Mass
306.38002
Exact Mass
306.10381345
Charge
0
InChI
InChI=1S/C15H18N2O3S/c1-3-20-15(19)13-10-5-4-9(2)8-11(10)21-14(13)17-12(18)6-7-16/h9H,3-6,8H2,1-2H3,(H,17,18)
InChIKey
OZQFMZHRNNVVQY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(c2c(CC(C)CC2)s1)C(=O)OCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.043662
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9895573
LogD (pH = 7.4)
3.9886327
Log P
3.989569
Molar Refractivity
81.2529
Polarizability
30.225922
Polar Surface Area
79.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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