Molecule

ID:29337

General Information
Structure
Molecular Formula
C₁₇H₂₀ClNO
Molecular Mass
289.7998
Exact Mass
289.12334195
Charge
0
InChI
InChI=1S/C17H20ClNO/c1-2-3-12-20-15-10-8-14(9-11-15)13-19-17-7-5-4-6-16(17)18/h4-11,19H,2-3,12-13H2,1H3
InChIKey
LFEXFRGULUPQPI-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)CNc1ccccc1Cl
Isomeric Smiles
N(c1c(Cl)cccc1)Cc1ccc(cc1)OCCCC
Calculated Properties
JChem
Acid pKa
18.034952
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.940006
LogD (pH = 7.4)
4.9407597
Log P
4.9407697
Molar Refractivity
86.006
Polarizability
32.81408
Polar Surface Area
21.26
Rotatable Bonds
7
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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