Molecule

ID:41127

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-6(10)7(5-9(2)3)8(11)12-4/h5H,1-4H3/b7-5+
InChIKey
RPFZLULJSPXVDO-FNORWQNLSA-N
Canonic Smiles
COC(=O)/C(=C/N(C)C)/C(=O)C
Isomeric Smiles
C(=C\N(C)C)(/C(=O)OC)\C(=O)C
Calculated Properties
JChem
Acid pKa
18.227163
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.3625032
LogD (pH = 7.4)
0.41634673
Log P
0.41707826
Molar Refractivity
45.3904
Polarizability
17.238598
Polar Surface Area
46.61
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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