Molecule

ID:136094

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₄
Molecular Mass
343.32584309
Exact Mass
343.14521718
Charge
0
InChI
InChI=1S/C20H19NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,22,23)/t18-/m0/s1/i5+1,10+1,11+1,18+1,19+1,21+1
InChIKey
ZPGDWQNBZYOZTI-COMNNLFWSA-N
Canonic Smiles
O[13C](=O)[13C@@H]1[13CH2][13CH2][13CH2][15N]1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c1ccccc1C2COC(=O)[15N]1[13CH2][13CH2][13CH2][13C@H]1[13C](=O)O
Calculated Properties
JChem
Acid pKa
3.754516
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5718478
LogD (pH = 7.4)
0.03530121
Log P
3.3179827
Molar Refractivity
92.2662
Polarizability
36.9484
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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