Molecule

ID:133867

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄S
Molecular Mass
308.35284
Exact Mass
308.083078
Charge
0
InChI
InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKey
QHFXORCWAQTTGH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C
Isomeric Smiles
CN(C)c1cccc2c1cccc2S(=O)(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2374017
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.85392594
LogD (pH = 7.4)
-2.0484252
Log P
-0.10676257
Molar Refractivity
80.076
Polarizability
32.13276
Polar Surface Area
86.71
Rotatable Bonds
4
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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