Molecule

ID:37081

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-3-16-11(15)8(2)17-12-13-9-6-4-5-7-10(9)14-12/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
BIIYNBBOZKYDQE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Sc1nc2c([nH]1)cccc2)C
Isomeric Smiles
c1ccc2c(c1)nc([nH]2)SC(C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.356015
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7916176
LogD (pH = 7.4)
2.8094275
Log P
2.8100867
Molar Refractivity
67.4445
Polarizability
27.683132
Polar Surface Area
54.98
Rotatable Bonds
5
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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