Molecule

ID:65193

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c7-2-1-6(3-8)4-9-5-6/h8H,1,3-5H2
InChIKey
FQVIUCMKUIUWKC-UHFFFAOYSA-N
Canonic Smiles
OCC1(COC1)CC#N
Isomeric Smiles
O1CC(C1)(CO)CC#N
Calculated Properties
JChem
Acid pKa
14.934911
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.113836
LogD (pH = 7.4)
-1.113836
Log P
-1.113836
Molar Refractivity
31.6886
Polarizability
12.265506
Polar Surface Area
53.25
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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