Molecule

ID:40282

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-13-9(12)8-2-5-11(6-3-8)7-4-10/h8H,2-3,5-7H2,1H3
InChIKey
KQIRRZUDAWVZCO-UHFFFAOYSA-N
Canonic Smiles
N#CCN1CCC(CC1)C(=O)OC
Isomeric Smiles
C(=O)(C1CCN(CC1)CC#N)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.10512674
LogD (pH = 7.4)
-0.055563588
Log P
-0.054893658
Molar Refractivity
48.203
Polarizability
18.739443
Polar Surface Area
53.33
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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