Molecule

ID:43440

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c1-6(2,4-7)5(8)9-3/h1-3H3
InChIKey
TZPHOIMASXVLQZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(C#N)(C)C
Isomeric Smiles
CC(C)(C(=O)OC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.97172624
LogD (pH = 7.4)
0.97172624
Log P
0.97172624
Molar Refractivity
31.8117
Polarizability
12.435976
Polar Surface Area
50.09
Rotatable Bonds
2
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
References
Bioactivity
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