Molecule

ID:120261

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂S
Molecular Mass
264.34334
Exact Mass
264.09324876
Charge
0
InChI
InChI=1S/C13H16N2O2S/c1-13(7-8-18-2)12(17)14-10-6-4-3-5-9(10)11(16)15-13/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,16)/t13-/m0/s1
InChIKey
WPUZBXGSIRHVDG-ZDUSSCGKSA-N
Canonic Smiles
CSCC[C@]1(C)NC(=O)c2c(NC1=O)cccc2
Isomeric Smiles
C1(=O)N[C@](C(=O)Nc2c1cccc2)(CCSC)C
Calculated Properties
JChem
Acid pKa
11.938488
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2895598
LogD (pH = 7.4)
2.2895482
Log P
2.28956
Molar Refractivity
74.6329
Polarizability
27.747913
Polar Surface Area
58.2
Rotatable Bonds
3
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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