Molecule

ID:14513

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-10-5-7-14(8-6-10)17(15,16)12-4-2-3-11(13)9-12/h2-4,9-10H,5-8,13H2,1H3
InChIKey
JREWUBFCTNHOBB-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)S(=O)(=O)c1cccc(c1)N
Isomeric Smiles
N1(S(=O)(=O)c2cc(ccc2)N)CCC(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3347185
LogD (pH = 7.4)
1.3350834
Log P
1.335088
Molar Refractivity
69.4003
Polarizability
27.067327
Polar Surface Area
63.4
Rotatable Bonds
1
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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