Molecule

ID:21962

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-2-17(15,16)12-5-3-11(4-6-12)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
InChIKey
LZCQUSUWAGLAEN-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(cc1)N1CCNCC1
Isomeric Smiles
c1c(ccc(c1)N1CCNCC1)S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.986703
LogD (pH = 7.4)
-0.3554291
Log P
0.894667
Molar Refractivity
69.9112
Polarizability
27.450605
Polar Surface Area
49.41
Rotatable Bonds
3
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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