Molecule

ID:52900

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈N₂O₂
Molecular Mass
330.37982
Exact Mass
330.13682783
Charge
0
InChI
InChI=1S/C21H18N2O2/c22-14-9-11-15(12-10-14)23-21(24)25-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13,22H2,(H,23,24)
InChIKey
ALQJHOXOLDYSLS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(ccc1N)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
13.668276
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1813965
LogD (pH = 7.4)
4.187138
Log P
4.187212
Molar Refractivity
100.2574
Polarizability
38.730415
Polar Surface Area
64.35
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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