Molecule

ID:22893

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-11-6-5-7-12(2)17(11)23-13(3)18(21)20-15-10-14(19)8-9-16(15)22-4/h5-10,13H,19H2,1-4H3,(H,20,21)
InChIKey
YZROMQQOJVLAOI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(Oc1c(C)cccc1C)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(cccc1C)C)C
Calculated Properties
JChem
Acid pKa
11.510306
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2879186
LogD (pH = 7.4)
3.3361852
Log P
3.3368695
Molar Refractivity
92.623
Polarizability
34.508003
Polar Surface Area
73.58
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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