Molecule

ID:22855

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-4-15(23-16-8-6-5-7-12(16)2)18(21)20-14-11-13(19)9-10-17(14)22-3/h5-11,15H,4,19H2,1-3H3,(H,20,21)
InChIKey
YNNRXDXXURTJSW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(N)ccc1OC)Oc1ccccc1C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(C)cccc1)CC
Calculated Properties
JChem
Acid pKa
11.496215
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.292808
LogD (pH = 7.4)
3.3452256
Log P
3.3459706
Molar Refractivity
92.1058
Polarizability
34.584145
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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