Molecule

ID:113285

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃S
Molecular Mass
290.33756
Exact Mass
290.07251332
Charge
0
InChI
InChI=1S/C14H14N2O3S/c1-9-13(10-5-3-2-4-6-10)16-14(20-9)15-11(17)7-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19)(H,15,16,17)
InChIKey
JTYCTMALSUYMEF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1sc(c(n1)c1ccccc1)C)CCC(=O)O
Isomeric Smiles
c1(nc(c(s1)C)c1ccccc1)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4013395
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9274338
LogD (pH = 7.4)
0.17067483
Log P
3.0577981
Molar Refractivity
76.3165
Polarizability
29.909414
Polar Surface Area
79.29
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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