Molecule

ID:50918

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c10-8-3-1-4-9(7-8)11-5-2-6-14(11,12)13/h1,3-4,7H,2,5-6,10H2
InChIKey
MACVOXCGYYWJRP-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)N1CCCS1(=O)=O
Isomeric Smiles
S1(=O)(=O)N(c2cc(N)ccc2)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2399274
LogD (pH = 7.4)
-0.21852082
Log P
-0.21824087
Molar Refractivity
55.3585
Polarizability
21.591187
Polar Surface Area
63.4
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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