Molecule

ID:41085

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₂
Molecular Mass
279.33308
Exact Mass
279.12592879
Charge
0
InChI
InChI=1S/C18H17NO2/c1-12-7-6-10-17(13(12)2)21-18-15(11-20)14-8-4-5-9-16(14)19(18)3/h4-11H,1-3H3
InChIKey
DPEOHKXZDQTGAB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Oc2cccc(c2C)C)n(c2c1cccc2)C
Isomeric Smiles
c1(c(c2c(n1C)cccc2)C=O)Oc1c(c(ccc1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.624607
LogD (pH = 7.4)
4.624607
Log P
4.624607
Molar Refractivity
84.2017
Polarizability
33.100796
Polar Surface Area
31.23
Rotatable Bonds
3
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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