Molecule

ID:23386

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₂O₂
Molecular Mass
332.3957
Exact Mass
332.15247789
Charge
0
InChI
InChI=1S/C21H20N2O2/c1-15(21(24)23-19-11-9-18(22)10-12-19)25-20-13-7-17(8-14-20)16-5-3-2-4-6-16/h2-15H,22H2,1H3,(H,23,24)
InChIKey
JXEVEGHIEOUDCH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)c1ccccc1)C)Nc1ccc(cc1)N
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)C(Oc1ccc(c2ccccc2)cc1)C
Calculated Properties
JChem
Acid pKa
13.339774
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1057115
LogD (pH = 7.4)
4.1148057
Log P
4.1149235
Molar Refractivity
101.2136
Polarizability
39.459686
Polar Surface Area
64.35
Rotatable Bonds
5
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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