Molecule

ID:516

General Information
Structure
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Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
InChIKey
SKIVFJLNDNKQPD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(NC(=O)C)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.15
LogD (pH = 5.5)
-0.48
Log P
-0.26
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.60
Polar Surface Area
89.26
Polarizability
20.24
Molar Refractivity
52.48
LOG S
-1.51
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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