Molecule

ID:136092

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₄
Molecular Mass
345.34172309
Exact Mass
345.16086724
Charge
0
InChI
InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1/i1+1,2+1,12+1,18+1,19+1,21+1
InChIKey
UGNIYGNGCNXHTR-WXVVZUHKSA-N
Canonic Smiles
O=C([15NH][13C@H]([13C](=O)O)[13CH]([13CH3])[13CH3])OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.8553767
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.28408
LogD (pH = 7.4)
0.69673896
Log P
3.9328122
Molar Refractivity
93.5727
Polarizability
37.678387
Polar Surface Area
75.63
Rotatable Bonds
6
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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