Molecule
ID:121501
General Information
Molecular Formula
C₁₈H₂₁NO₂
Molecular Mass
283.36484
Exact Mass
283.15722892
Charge
0
InChI
InChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3
InChIKey
DTRMJXFQFKQCHY-UHFFFAOYSA-N
Canonic Smiles
C=CCC(c1cccc(c1OC)OC)Nc1ccccc1
Isomeric Smiles
c1(c(c(OC)ccc1)OC)C(Nc1ccccc1)CC=C
Calculated Properties
JChem
Acid pKa
19.81945
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9287763
LogD (pH = 7.4)
3.9347558
Log P
3.9348326
Molar Refractivity
87.3787
Polarizability
33.24525
Polar Surface Area
30.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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