Molecule

ID:132623

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)
InChIKey
NLKUJNGEGZDXGO-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cc1ccc(cc1)O)N)NC(C(=O)O)C
Isomeric Smiles
CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
3.549346
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.027709
LogD (pH = 7.4)
-2.1109958
Log P
-2.0276337
Molar Refractivity
64.3946
Polarizability
25.278675
Polar Surface Area
112.65
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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