Molecule

ID:105652

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂ClNO₂
Molecular Mass
331.83648
Exact Mass
331.13390663
Charge
0
InChI
InChI=1S/C19H21NO2.ClH/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22;/h1-6,9-10,16,20-21H,7-8,11-13H2;1H
InChIKey
VCZXZECZIRGUCZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CC[NH2+]CC1CCc2c(C1=O)cccc2.[Cl-]
Isomeric Smiles
[Cl-].Oc1ccc(CC[NH2+]CC2CCc3ccccc3C2=O)cc1
Calculated Properties
JChem
Acid pKa
10.411506
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.37377396
LogD (pH = 7.4)
1.2430047
Log P
3.1706235
Molar Refractivity
99.8714
Polarizability
34.13134
Polar Surface Area
53.91
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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