Molecule

ID:14281

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S
Molecular Mass
278.32686
Exact Mass
278.07251332
Charge
0
InChI
InChI=1S/C13H14N2O3S/c1-8-4-2-5-9-12(8)15-13(19-9)14-10(16)6-3-7-11(17)18/h2,4-5H,3,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKey
SZQZTRVNRCYWIF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1sc2c(n1)c(C)ccc2)CCCC(=O)O
Isomeric Smiles
c12c(sc(n1)NC(=O)CCCC(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
4.262259
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5583019
LogD (pH = 7.4)
-0.1720513
Log P
2.818285
Molar Refractivity
72.0005
Polarizability
28.335255
Polar Surface Area
79.29
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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