Molecule

ID:129488

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀ClNO₂
Molecular Mass
329.8206
Exact Mass
329.11825657
Charge
0
InChI
InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
InChIKey
HJWHHQIVUHOBQN-UHFFFAOYSA-N
Canonic Smiles
C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Cl)O)O
Isomeric Smiles
C=CCN1CCc2c(c(c(cc2C(C1)c1ccccc1)O)O)Cl
Calculated Properties
JChem
Acid pKa
6.535631
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2975607
LogD (pH = 7.4)
3.2952049
Log P
3.329867
Molar Refractivity
95.1612
Polarizability
36.30489
Polar Surface Area
43.7
Rotatable Bonds
3
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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