Molecule

ID:14435

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-9-4-3-5-11-10(2)8-12(15-14(9)11)18-7-6-13(16)17/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKey
UKJHYMDKFLEBCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1cc(C)c2c(n1)c(C)ccc2
Isomeric Smiles
c12c(nc(cc1C)SCCC(=O)O)c(ccc2)C
Calculated Properties
JChem
Acid pKa
4.5634465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8223088
LogD (pH = 7.4)
1.0856733
Log P
3.6164086
Molar Refractivity
73.9673
Polarizability
29.567614
Polar Surface Area
50.19
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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