Molecule

ID:108802

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.980525
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9265418
LogD (pH = 7.4)
0.91543424
Log P
0.9266853
Molar Refractivity
36.5418
Polarizability
14.263023
Polar Surface Area
50.09
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
No Data Available
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Molecule Details
References
Bioactivity
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