Molecule

ID:74640

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂S
Molecular Mass
238.30606
Exact Mass
238.0775987
Charge
0
InChI
InChI=1S/C11H14N2O2S/c1-11(2)8(10(14)15)13-9(16-11)7-4-3-5-12-6-7/h3-6,8-9,13H,1-2H3,(H,14,15)
InChIKey
WFIBNIODPWJRHK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(SC1(C)C)c1cccnc1
Isomeric Smiles
N1C(C(C)(C)SC1c1cnccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.57421
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1556948
LogD (pH = 7.4)
-1.7715086
Log P
-1.1466824
Molar Refractivity
62.1159
Polarizability
24.864634
Polar Surface Area
62.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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