Molecule

ID:76587

General Information
Structure
Molecular Formula
C₁₈H₁₇NO₃
Molecular Mass
295.33248
Exact Mass
295.12084341
Charge
0
InChI
InChI=1S/C18H17NO3/c1-21-15-8-16-18(17(9-15)22-2)14(12-20)11-19(16)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3
InChIKey
GHFLKMFXLMSNIT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c2c(c1)n(Cc1ccccc1)cc2C=O
Isomeric Smiles
n1(c2c(c(cc(c2)OC)OC)c(c1)C=O)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.417317
LogD (pH = 7.4)
3.417317
Log P
3.417317
Molar Refractivity
86.1642
Polarizability
33.840794
Polar Surface Area
40.46
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
No Data Available
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Molecule Details
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References
Bioactivity
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