Molecule

ID:41331

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₃S
Molecular Mass
294.36932
Exact Mass
294.10381345
Charge
0
InChI
InChI=1S/C14H18N2O3S/c1-16-11(10-17)9-15-14(16)20-8-7-19-13-5-3-12(18-2)4-6-13/h3-6,9,17H,7-8,10H2,1-2H3
InChIKey
UIFLHTFWCKPCAN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCCSc1ncc(n1C)CO
Isomeric Smiles
c1(n(c(cn1)CO)C)SCCOc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.425775
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7030815
LogD (pH = 7.4)
1.7693354
Log P
1.7702633
Molar Refractivity
80.0537
Polarizability
30.909447
Polar Surface Area
56.51
Rotatable Bonds
7
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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