Molecule

ID:72309

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₂S
Molecular Mass
280.3858
Exact Mass
280.12454889
Charge
0
InChI
InChI=1S/C14H20N2O2S/c1-14(2)11(13(17)18)15-12(19-14)9-5-7-10(8-6-9)16(3)4/h5-8,11-12,15H,1-4H3,(H,17,18)
InChIKey
KMUBBRNQZPZYJM-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)C1NC(C(S1)(C)C)C(=O)O)C
Isomeric Smiles
c1(ccc(cc1)C1NC(C(S1)(C)C)C(=O)O)N(C)C
Calculated Properties
JChem
Acid pKa
2.937116
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.0908103
LogD (pH = 7.4)
-0.22979698
Log P
0.10640261
Molar Refractivity
78.7014
Polarizability
30.574291
Polar Surface Area
52.57
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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