Molecule

ID:116093

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂S
Molecular Mass
278.36992
Exact Mass
278.10889883
Charge
0
InChI
InChI=1S/C14H18N2O2S/c1-3-4-5-10-6-7-11-12(8-10)19-14(15-11)16(2)9-13(17)18/h6-8H,3-5,9H2,1-2H3,(H,17,18)
InChIKey
OMQXMPXBYJTBHT-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc2c(c1)sc(n2)N(CC(=O)O)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CCCC)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.516069
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1815622
LogD (pH = 7.4)
1.4156443
Log P
4.077555
Molar Refractivity
75.9594
Polarizability
30.067108
Polar Surface Area
53.43
Rotatable Bonds
6
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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