Molecule

ID:11448

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c6-3-5-4-7-1-2-8-5/h5H,1-4,6H2
InChIKey
PREOONMJIVUPMI-UHFFFAOYSA-N
Canonic Smiles
NCC1COCCO1
Isomeric Smiles
O1C(COCC1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.8104196
LogD (pH = 7.4)
-2.807789
Log P
-0.83116776
Molar Refractivity
29.707
Polarizability
12.143482
Polar Surface Area
44.48
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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