Molecule

ID:61377

General Information
Structure
Molecular Formula
C₈H₈N₂O₃S
Molecular Mass
212.22572
Exact Mass
212.02556313
Charge
0
InChI
InChI=1S/C8H8N2O3S/c1-10-7-5-3-2-4-6(7)9-8(10)14(11,12)13/h2-5H,1H3,(H,11,12,13)
InChIKey
IPGCDDVLUYNFOU-UHFFFAOYSA-N
Canonic Smiles
Cn1c2ccccc2nc1S(=O)(=O)O
Isomeric Smiles
c1(S(=O)(=O)O)nc2c(n1C)cccc2
Calculated Properties
JChem
Acid pKa
-5.0072393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0288088
LogD (pH = 7.4)
-1.0280714
Log P
-1.2573309
Molar Refractivity
49.961
Polarizability
21.031338
Polar Surface Area
72.19
Rotatable Bonds
1
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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