Molecule

ID:53

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₅
Molecular Mass
294.30312
Exact Mass
294.12157169
Charge
0
InChI
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKey
IAOZJIPTCAWIRG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1
Isomeric Smiles
O(C(=O)C(NC(=O)C(N)CC(=O)O)Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
3.525723
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.2199712
LogD (pH = 7.4)
-2.2454615
Log P
-2.2182105
Molar Refractivity
73.2182
Polarizability
29.14675
Polar Surface Area
118.72
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.18
LOG S
-2.65
Solubility (Water)
6.52e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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