Molecule

ID:39141

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₅
Molecular Mass
353.36856
Exact Mass
353.12632271
Charge
0
InChI
InChI=1S/C20H19NO5/c22-17-9-10-21(18(17)19(23)24)20(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-18,22H,9-11H2,(H,23,24)/t17-,18-/m0/s1
InChIKey
NQSYYVTUCHIRTM-ROUUACIJSA-N
Canonic Smiles
O[C@H]1CCN([C@@H]1C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CN([C@@H]([C@H]1O)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6231606
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2972747
LogD (pH = 7.4)
-1.1645315
Log P
2.170285
Molar Refractivity
93.5841
Polarizability
37.572865
Polar Surface Area
87.07
Rotatable Bonds
4
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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