Molecule

ID:35930

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3
InChIKey
LXPOIQVGVGYFJA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(C)C)N=C=O
Isomeric Smiles
C(=NC(C(=O)OCC)C(C)C)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3943253
LogD (pH = 7.4)
1.3943253
Log P
1.3943253
Molar Refractivity
42.43
Polarizability
16.789644
Polar Surface Area
55.73
Rotatable Bonds
5
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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