Molecule

ID:12909

General Information
Structure
Molecular Formula
C₁₈H₁₈N₂O₂
Molecular Mass
294.34772
Exact Mass
294.13682783
Charge
0
InChI
InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21)
InChIKey
FHFSIMKLBLEBGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccccc1
Isomeric Smiles
c1cc2c(cc1OC)cc(c(=O)[nH]2)CNCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.0747
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.1168369
LogD (pH = 7.4)
1.5869187
Log P
2.604422
Molar Refractivity
88.9189
Polarizability
33.479008
Polar Surface Area
50.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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