Molecule

ID:14436

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₂S
Molecular Mass
276.35404
Exact Mass
276.09324876
Charge
0
InChI
InChI=1S/C14H16N2O2S/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11,15H,7-10H2
InChIKey
OJWPAXRMRPPQBG-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccc2c(c1)cccc2)N1CCNCC1
Isomeric Smiles
c1(S(=O)(=O)N2CCNCC2)cc2c(cc1)cccc2
Calculated Properties
Provided by Enamine
CLogP
2.44
H Donor
1
Polar Surface Area
49.41
Rotatable Bonds
1
JChem
Log P
1.48
LogD (pH = 7.4)
1.28
LogD (pH = 5.5)
-0.18
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Polar Surface Area
49.41
Molar Refractivity
75
Polarizability
28.83
Lipinski's Rule of Five
true
LOG S
-3.39
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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