Molecule

ID:31230

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-14-13-15-12(10(19-13)7-11(16)17)8-3-5-9(18-2)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
VTNIKEFAYAHXDH-UHFFFAOYSA-N
Canonic Smiles
CNc1sc(c(n1)c1ccc(cc1)OC)CC(=O)O
Isomeric Smiles
c1(c(nc(s1)NC)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4272876
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3056015
LogD (pH = 7.4)
-0.4497859
Log P
2.2608578
Molar Refractivity
73.2526
Polarizability
28.743288
Polar Surface Area
71.45
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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