Molecule

ID:13825

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-6-4-9-10(5-7(6)2)14-12(13-9)17-8(3)11(15)16/h4-5,8H,1-3H3,(H,13,14)(H,15,16)
InChIKey
GFGCQEDWLTXSCR-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Sc1[nH]c2c(n1)cc(c(c2)C)C
Isomeric Smiles
c12c(nc([nH]1)SC(C(=O)O)C)cc(c(c2)C)C
Calculated Properties
JChem
Acid pKa
4.0124607
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.951909
LogD (pH = 7.4)
0.316949
Log P
2.3518422
Molar Refractivity
68.0092
Polarizability
27.268555
Polar Surface Area
65.98
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
No Data Available
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Molecule Details
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References
Bioactivity
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