Molecule

ID:54951

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
InChIKey
PVJPBKZGIUAESY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CC(C1)C(=O)O)OCc1ccccc1
Isomeric Smiles
C1C(CN1C(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9460268
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3047484
LogD (pH = 7.4)
-1.9325885
Log P
1.2566162
Molar Refractivity
59.3674
Polarizability
23.117643
Polar Surface Area
66.84
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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