Molecule

ID:36709

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₃S
Molecular Mass
294.36932
Exact Mass
294.10381345
Charge
0
InChI
InChI=1S/C14H18N2O3S/c1-3-18-13(19-4-2)11-12(17)16(14(20)15-11)10-8-6-5-7-9-10/h5-9,11,13H,3-4H2,1-2H3,(H,15,20)
InChIKey
CXVZWVQEFIKRJJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(C1N=C(N(C1=O)c1ccccc1)S)OCC
Isomeric Smiles
N1=C(N(C(=O)C1C(OCC)OCC)c1ccccc1)S
Calculated Properties
JChem
Acid pKa
6.294523
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8623726
LogD (pH = 7.4)
2.0664167
Log P
2.9220319
Molar Refractivity
78.4362
Polarizability
30.74194
Polar Surface Area
51.13
Rotatable Bonds
6
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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