Molecule

ID:28121

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-8(2)14-10-6-4-3-5-9(10)13-12(14)17-7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKey
RIKGHDGASHHCPA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2c(n1C(C)C)cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6339192
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4017993
LogD (pH = 7.4)
-0.29030645
Log P
2.166688
Molar Refractivity
67.497
Polarizability
27.3462
Polar Surface Area
55.12
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
No Data Available
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Molecule Details
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References
Bioactivity
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