Molecule

ID:85691

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
InChIKey
BESQLCCRQYTQQI-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)CC#N)C
Isomeric Smiles
N#CCC(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
8.980728
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6459652
LogD (pH = 7.4)
0.6348628
Log P
0.6461086
Molar Refractivity
31.9036
Polarizability
12.435976
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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