Molecule

ID:103100

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c14-8-4-7-11(12(16)17)15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey
ZYGRWJVRLNJIMR-NSHDSACASA-N
Canonic Smiles
NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6110759
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2597528
LogD (pH = 7.4)
-1.2564571
Log P
-1.2557732
Molar Refractivity
68.8885
Polarizability
27.191525
Polar Surface Area
101.65
Rotatable Bonds
8
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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