Molecule

ID:105109

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O₂S
Molecular Mass
146.16764
Exact Mass
146.01499844
Charge
0
InChI
InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)
InChIKey
QEYNZJBVNYDZKZ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)S/C=C/C(=O)O
Isomeric Smiles
NC(=N)S/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
4.1933165
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7059734
LogD (pH = 7.4)
-1.6899847
Log P
-1.6896596
Molar Refractivity
46.2281
Polarizability
13.406446
Polar Surface Area
87.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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