Molecule

ID:119540

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁ClN₂O
Molecular Mass
328.83584
Exact Mass
328.13424098
Charge
0
InChI
InChI=1S/C19H20N2O.ClH/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21;/h2-6,11,13,17,20H,7-10H2,1H3;1H/b12-2-;/t13?,17?,19-;/m1./s1
InChIKey
YNWGTNNDSWZYCO-HTXZDQITSA-N
Canonic Smiles
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O.Cl
Isomeric Smiles
[C@]123C(=C([C@@H]4/C(=C\C)/CN([C@H]1C4)CC3)C=O)Nc1c2cccc1.Cl
Calculated Properties
JChem
Acid pKa
15.17856
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7093229
LogD (pH = 7.4)
-0.042447142
Log P
1.3928119
Molar Refractivity
90.9132
Polarizability
33.61641
Polar Surface Area
32.34
Rotatable Bonds
1
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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