Molecule

ID:60064

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-8-11(12(16)17)19-13(15-8)14-7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
YQXJVEMIWVAHHT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(c(nc(s1)NCc1ccc(cc1)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9020848
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6612502
LogD (pH = 7.4)
-0.94166934
Log P
2.277261
Molar Refractivity
73.6411
Polarizability
27.35695
Polar Surface Area
71.45
Rotatable Bonds
5
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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