Molecule

ID:22902

General Information
Structure
Molecular Formula
C₂₀H₂₆N₂O₃
Molecular Mass
342.43204
Exact Mass
342.1943427
Charge
0
InChI
InChI=1S/C20H26N2O3/c1-13(25-16-9-6-14(7-10-16)20(2,3)4)19(23)22-17-12-15(21)8-11-18(17)24-5/h6-13H,21H2,1-5H3,(H,22,23)
InChIKey
JSKUHENRVXWGKF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(Oc1ccc(cc1)C(C)(C)C)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccc(C(C)(C)C)cc1)C
Calculated Properties
JChem
Acid pKa
11.510329
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8021674
LogD (pH = 7.4)
3.8543427
Log P
3.855083
Molar Refractivity
101.2065
Polarizability
38.26378
Polar Surface Area
73.58
Rotatable Bonds
6
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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