Molecule

ID:128554

General Information
Structure
Molecular Formula
C₁₈H₂₁NO₂
Molecular Mass
283.36484
Exact Mass
283.15722892
Charge
0
InChI
InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3
InChIKey
RQYOELZDSAMKIU-UHFFFAOYSA-N
Canonic Smiles
CN1CC2Cc3c(OC2(C(C1)C)O)ccc1c3cccc1
Isomeric Smiles
OC12Oc3c(c4ccccc4cc3)CC1CN(CC2C)C
Calculated Properties
JChem
Acid pKa
11.4231
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4225017
LogD (pH = 7.4)
3.0607862
Log P
3.4162908
Molar Refractivity
82.947
Polarizability
33.889725
Polar Surface Area
32.7
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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