Molecule

ID:57744

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O₃S
Molecular Mass
254.30546
Exact Mass
254.07251332
Charge
0
InChI
InChI=1S/C11H14N2O3S/c1-11(2,7-14)12-10-8-5-3-4-6-9(8)17(15,16)13-10/h3-6,14H,7H2,1-2H3,(H,12,13)
InChIKey
WNZPODAUNNQYLP-UHFFFAOYSA-N
Canonic Smiles
OCC(NC1=NS(=O)(=O)c2c1cccc2)(C)C
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)NC(CO)(C)C
Calculated Properties
JChem
Acid pKa
14.780961
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.35088712
LogD (pH = 7.4)
0.35119352
Log P
0.35119745
Molar Refractivity
64.4974
Polarizability
25.451778
Polar Surface Area
78.76
Rotatable Bonds
2
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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