Molecule
ID:74154
General Information
Molecular Formula
C₆H₈N₂O₂S
Molecular Mass
172.20492
Exact Mass
172.03064851
Charge
0
InChI
InChI=1S/C6H8N2O2S/c1-10-5-3-11-2-4(5)6(9)8-7/h2-3H,7H2,1H3,(H,8,9)
InChIKey
DVPYLNJHMAQLFU-UHFFFAOYSA-N
Canonic Smiles
COc1cscc1C(=O)NN
Isomeric Smiles
s1cc(OC)c(c1)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.335061
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.14958595
LogD (pH = 7.4)
0.15017316
Log P
0.1501811
Molar Refractivity
43.1895
Polarizability
15.864812
Polar Surface Area
64.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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