Molecule

ID:12239

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₂
Molecular Mass
277.3172
Exact Mass
277.11027873
Charge
0
InChI
InChI=1S/C18H15NO2/c1-21-16-10-7-14(8-11-16)18(20)12-15-9-6-13-4-2-3-5-17(13)19-15/h2-11H,12H2,1H3
InChIKey
XEXQEYGNRKJASK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)Cc1ccc2c(n1)cccc2
Isomeric Smiles
C(=O)(Cc1nc2c(cc1)cccc2)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.07555
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7434735
LogD (pH = 7.4)
3.7509675
Log P
3.751067
Molar Refractivity
81.1952
Polarizability
32.83821
Polar Surface Area
39.19
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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