Molecule

ID:87940

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂S
Molecular Mass
214.28466
Exact Mass
214.0775987
Charge
0
InChI
InChI=1S/C9H14N2O2S/c1-7(2)11-14(12,13)9-5-3-4-8(10)6-9/h3-7,11H,10H2,1-2H3
InChIKey
NIUZLEBXTLRCKA-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1cccc(c1)N)C
Isomeric Smiles
O=S(=O)(c1cc(ccc1)N)NC(C)C
Calculated Properties
JChem
Acid pKa
10.251317
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7470664
LogD (pH = 7.4)
0.746864
Log P
0.7474097
Molar Refractivity
56.9804
Polarizability
22.27921
Polar Surface Area
72.19
Rotatable Bonds
2
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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