Molecule

ID:28157

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₃
Molecular Mass
310.34712
Exact Mass
310.13174245
Charge
0
InChI
InChI=1S/C18H18N2O3/c1-13(22)14-6-8-15(9-7-14)23-12-18-19-16-4-2-3-5-17(16)20(18)10-11-21/h2-9,21H,10-12H2,1H3
InChIKey
MBWNJVAUGFUFJI-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(COc2ccc(cc2)C(=O)C)nc2c1cccc2
Isomeric Smiles
c1(nc2c(n1CCO)cccc2)COc1ccc(C(=O)C)cc1
Calculated Properties
JChem
Acid pKa
15.391056
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9440383
LogD (pH = 7.4)
1.9900715
Log P
1.9906939
Molar Refractivity
86.9631
Polarizability
34.71097
Polar Surface Area
64.35
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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