Molecule

ID:36477

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂S
Molecular Mass
290.38062
Exact Mass
290.10889883
Charge
0
InChI
InChI=1S/C15H18N2O2S/c1-4-19-13(18)11-5-7-12(8-6-11)17-10-9-15(2,3)16-14(17)20/h5-10H,4H2,1-3H3,(H,16,20)
InChIKey
KSWMFPUUYLTJIV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1ccc(C(=O)OCC)cc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.635103
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7510784
LogD (pH = 7.4)
3.12281
Log P
3.7916899
Molar Refractivity
84.0879
Polarizability
31.609344
Polar Surface Area
41.9
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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