Molecule

ID:113354

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₂O
Molecular Mass
290.78786
Exact Mass
290.11859092
Charge
0
InChI
InChI=1S/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3
InChIKey
OSUFRGXKNGENED-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)Cc1cc(Cl)c2c(c1O)nccc2
Isomeric Smiles
c1(c(c2c(c(c1)Cl)cccn2)O)CN1CCC(CC1)C
Calculated Properties
JChem
Acid pKa
7.017658
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8369802
LogD (pH = 7.4)
2.147938
Log P
2.245685
Molar Refractivity
81.9983
Polarizability
33.114616
Polar Surface Area
36.36
Rotatable Bonds
2
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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