Molecule

ID:90569

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c12-14(13,11-6-1-2-7-11)9-4-3-5-10-8-9/h3-5,8H,1-2,6-7H2
InChIKey
MXJUPPYEPZUGLP-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1cccnc1)N1CCCC1
Isomeric Smiles
N1(CCCC1)S(=O)(=O)c1cccnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.21473883
LogD (pH = 7.4)
0.21475357
Log P
0.21475376
Molar Refractivity
53.3934
Polarizability
21.373304
Polar Surface Area
50.27
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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