Molecule

ID:29414

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClNO
Molecular Mass
289.7998
Exact Mass
289.12334195
Charge
0
InChI
InChI=1S/C17H20ClNO/c1-13(2)12-20-17-9-4-3-8-16(17)19-11-14-6-5-7-15(18)10-14/h3-10,13,19H,11-12H2,1-2H3
InChIKey
NCPJXOZJIVDQEA-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccccc1NCc1cccc(c1)Cl)C
Isomeric Smiles
N(c1c(OCC(C)C)cccc1)Cc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
19.013348
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8376107
LogD (pH = 7.4)
4.860869
Log P
4.8611736
Molar Refractivity
85.8766
Polarizability
32.811646
Polar Surface Area
21.26
Rotatable Bonds
6
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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