Molecule

ID:54643

General Information
Structure
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-3-7(10)6(5-9)8(11)12-4-2/h10H,3-4H2,1-2H3/b7-6-
InChIKey
IBHKGLOJOOFRPB-SREVYHEPSA-N
Canonic Smiles
CCOC(=O)/C(=C(/CC)\O)/C#N
Isomeric Smiles
C(=C(\O)/CC)(\C(=O)OCC)/C#N
Calculated Properties
JChem
Acid pKa
7.2572165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0777627
LogD (pH = 7.4)
0.7072054
Log P
1.0852906
Molar Refractivity
44.1835
Polarizability
16.510536
Polar Surface Area
70.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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