Molecule

ID:39154

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇NO₄
Molecular Mass
335.35328
Exact Mass
335.11575803
Charge
0
InChI
InChI=1S/C20H17NO4/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/h1-10,17-18H,11-12H2,(H,22,23)/t18-/m0/s1
InChIKey
OALUMAMYGOBVTF-SFHVURJKSA-N
Canonic Smiles
OC(=O)[C@@H]1C=CCN1C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1=C[C@H](N(C1)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6594708
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4299208
LogD (pH = 7.4)
-0.053473987
Log P
3.267876
Molar Refractivity
93.0748
Polarizability
36.707687
Polar Surface Area
66.84
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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