Molecule

ID:21535

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂S
Molecular Mass
252.33264
Exact Mass
252.09324876
Charge
0
InChI
InChI=1S/C12H16N2O2S/c1-3-9-14(10-4-2)17(15,16)12-7-5-11(13)6-8-12/h3-8H,1-2,9-10,13H2
InChIKey
AXARZLMYPYOPDX-UHFFFAOYSA-N
Canonic Smiles
C=CCN(S(=O)(=O)c1ccc(cc1)N)CC=C
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)N(CC=C)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6598506
LogD (pH = 7.4)
1.660198
Log P
1.6602024
Molar Refractivity
71.0351
Polarizability
27.304043
Polar Surface Area
63.4
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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