Molecule

ID:43129

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-10-6(9)7(5-8)3-2-4-7/h2-4H2,1H3
InChIKey
WCTZTNWBOZFXTE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CCC1)C#N
Isomeric Smiles
C1(C(=O)OC)(C#N)CCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.952569
LogD (pH = 7.4)
0.952569
Log P
0.952569
Molar Refractivity
34.6105
Polarizability
13.552193
Polar Surface Area
50.09
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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