Molecule

ID:37384

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S₂
Molecular Mass
293.4044
Exact Mass
293.05442073
Charge
0
InChI
InChI=1S/C14H15NO2S2/c1-9(2)8-17-11-5-3-10(4-6-11)7-12-13(16)15-14(18)19-12/h3-7,9H,8H2,1-2H3,(H,15,16,18)/b12-7+
InChIKey
CSQOGPWVIWZOOG-KPKJPENVSA-N
Canonic Smiles
CC(COc1ccc(cc1)/C=C\1/SC(=NC1=O)S)C
Isomeric Smiles
C\1(=C/c2ccc(cc2)OCC(C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7929273
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.65443
LogD (pH = 7.4)
2.792255
Log P
3.817606
Molar Refractivity
82.8771
Polarizability
31.82767
Polar Surface Area
38.66
Rotatable Bonds
4
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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