Molecule

ID:27699

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂S₂
Molecular Mass
298.42422
Exact Mass
298.08096983
Charge
0
InChI
InChI=1S/C13H18N2O2S2/c1-3-9-15(10-4-2)19(16,17)13-7-5-12(6-8-13)14-11-18/h5-8H,3-4,9-10H2,1-2H3
InChIKey
IWSUGUXJYZFGGX-UHFFFAOYSA-N
Canonic Smiles
CCCN(S(=O)(=O)c1ccc(cc1)N=C=S)CCC
Isomeric Smiles
S(=O)(=O)(c1ccc(N=C=S)cc1)N(CCC)CCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8071141
LogD (pH = 7.4)
3.8071146
Log P
3.8071146
Molar Refractivity
83.6174
Polarizability
32.341145
Polar Surface Area
49.74
Rotatable Bonds
6
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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