Molecule

ID:42427

General Information
Structure
MolImage
Molecular Formula
C₇H₅NO₂S₂
Molecular Mass
199.2501
Exact Mass
198.97617041
Charge
0
InChI
InChI=1S/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3
InChIKey
YTIYSXJOPAFQPW-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1sccc1C(=O)OC
Isomeric Smiles
c1(c(N=C=S)scc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9449859
LogD (pH = 7.4)
2.9449859
Log P
2.9449859
Molar Refractivity
51.4119
Polarizability
19.174408
Polar Surface Area
38.66
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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