Molecule

ID:81822

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(10)5-6-9(2)3/h5-6H,4H2,1-3H3
InChIKey
GTCBVGDJIQFBFF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)/C=C/N(C)C
Isomeric Smiles
O=C(C(=O)/C=C/N(C)C)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8885013
LogD (pH = 7.4)
1.1418287
Log P
1.1462373
Molar Refractivity
45.8596
Polarizability
17.238598
Polar Surface Area
46.61
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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