Molecule

ID:27643

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S₂
Molecular Mass
227.30326
Exact Mass
227.00747053
Charge
0
InChI
InChI=1S/C9H9NO2S2/c1-3-6-4-7(9(11)12-2)8(14-6)10-5-13/h4H,3H2,1-2H3
InChIKey
SEZYICRKXZJPEI-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1sc(cc1C(=O)OC)CC
Isomeric Smiles
c1(c(sc(c1)CC)N=C=S)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.035415
LogD (pH = 7.4)
4.035415
Log P
4.035415
Molar Refractivity
60.9922
Polarizability
22.760263
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
No Data Available
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Molecule Details
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References
Bioactivity
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