Molecule

ID:51147

General Information
Structure
Molecular Formula
C₂₀H₂₃NO₄
Molecular Mass
341.40092
Exact Mass
341.16270822
Charge
0
InChI
InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,21,24)(H,22,23)
InChIKey
TYJDOLCFYZSNQC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(NC(=O)OC(C)(C)C)(C(=O)O)C(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.075593
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6314342
LogD (pH = 7.4)
0.9543684
Log P
4.068489
Molar Refractivity
94.5559
Polarizability
37.063004
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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