Molecule
ID:53070
General Information
Molecular Formula
C₇H₈N₂O₂S
Molecular Mass
184.21562
Exact Mass
184.03064851
Charge
0
InChI
InChI=1S/C7H8N2O2S/c10-7(11)6-3-5-4-12-2-1-9(5)8-6/h3H,1-2,4H2,(H,10,11)
InChIKey
BJUYJGVDNAZBDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)CSCC2
Isomeric Smiles
C1Cn2c(CS1)cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1658835
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6615418
LogD (pH = 7.4)
-2.8029277
Log P
0.64845127
Molar Refractivity
57.6068
Polarizability
17.332886
Polar Surface Area
55.12
Rotatable Bonds
1
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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