Molecule

ID:10214

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S
Molecular Mass
212.26878
Exact Mass
212.06194863
Charge
0
InChI
InChI=1S/C9H12N2O2S/c1-14(12,13)11-5-4-7-6-8(10)2-3-9(7)11/h2-3,6H,4-5,10H2,1H3
InChIKey
JLXKFJCABSSCPF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)CCN2S(=O)(=O)C
Isomeric Smiles
c1(ccc2c(c1)CCN2S(=O)(=O)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23902339
LogD (pH = 7.4)
-0.21923468
Log P
-0.21897638
Molar Refractivity
55.6479
Polarizability
21.58726
Polar Surface Area
63.4
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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