Molecule

ID:117876

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃S
Molecular Mass
266.31616
Exact Mass
266.07251332
Charge
0
InChI
InChI=1S/C12H14N2O3S/c15-10(6-4-5-6)14-12-13-9-7(11(16)17)2-1-3-8(9)18-12/h6-7H,1-5H2,(H,16,17)(H,13,14,15)
InChIKey
SFGXNUNGIRTMBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCc2c1nc(s2)NC(=O)C1CC1
Isomeric Smiles
c12nc(NC(=O)C3CC3)sc2CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
4.0634747
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0783354
LogD (pH = 7.4)
-0.5946744
Log P
2.5270836
Molar Refractivity
66.2901
Polarizability
24.995596
Polar Surface Area
79.29
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
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Molecule Details
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References
Bioactivity
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