Molecule

ID:70035

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)/t10-,11-/m0/s1
InChIKey
IAOZJIPTCAWIRG-QWRGUYRKSA-N
Canonic Smiles
COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1
Isomeric Smiles
C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)OC)Cc1ccccc1
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
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation