Molecule

ID:40169

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂S
Molecular Mass
290.38062
Exact Mass
290.10889883
Charge
0
InChI
InChI=1S/C15H18N2O2S/c1-15(2,3)10-7-5-9(6-8-10)12-11(13(18)19-4)17-14(16)20-12/h5-8H,1-4H3,(H2,16,17)
InChIKey
JISUABXAIAEQOR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1c1ccc(cc1)C(C)(C)C)N
Isomeric Smiles
c1(c(sc(n1)N)c1ccc(C(C)(C)C)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.643145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8653817
LogD (pH = 7.4)
3.865674
Log P
3.8656776
Molar Refractivity
80.6796
Polarizability
31.913528
Polar Surface Area
65.21
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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