Molecule

ID:71533

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃NO₄
Molecular Mass
341.40092
Exact Mass
341.16270822
Charge
0
InChI
InChI=1S/C20H23NO4/c1-20(2,3)14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)21-18(22)12-13-19(23)24/h4-11H,12-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKey
YWEDJRWWLOEFCP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Oc1ccc(cc1)C(C)(C)C)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)O)Nc1ccc(cc1)Oc1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
3.7801242
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.359768
LogD (pH = 7.4)
0.8097648
Log P
4.0811625
Molar Refractivity
96.721
Polarizability
37.01444
Polar Surface Area
75.63
Rotatable Bonds
7
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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