Molecule

ID:43985

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-5H2,1H3
InChIKey
ZOCVBMSJKWEGQO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(CCOCC1)C#N
Isomeric Smiles
C1CC(CCO1)(C(=O)OC)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.1492099
LogD (pH = 7.4)
0.1492099
Log P
0.1492099
Molar Refractivity
41.361
Polarizability
16.122227
Polar Surface Area
59.32
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
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References
Bioactivity
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