Molecule

ID:21313

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₄
Molecular Mass
278.30372
Exact Mass
278.12665707
Charge
0
InChI
InChI=1S/C14H18N2O4/c1-9(17)16-10-4-3-5-11(6-10)20-12-7-13(15-8-12)14(18)19-2/h3-6,12-13,15H,7-8H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
InChIKey
BPPKVVRSLPYDAB-STQMWFEESA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)NC(=O)C
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2cc(NC(=O)C)ccc2)C1
Calculated Properties
JChem
Acid pKa
13.941035
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.58999544
LogD (pH = 7.4)
0.41840866
Log P
0.47291702
Molar Refractivity
73.2742
Polarizability
28.529886
Polar Surface Area
76.66
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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