Molecule

ID:37052

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₂O
Molecular Mass
314.80926
Exact Mass
314.11859092
Charge
0
InChI
InChI=1S/C18H18N2O.ClH/c1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;/h2-9,17,19-20H,10-11H2,1H3;1H
InChIKey
QMJGOWGNDWTVIH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
Isomeric Smiles
[nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
Acid pKa
16.279621
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5489166
LogD (pH = 7.4)
2.265849
Log P
3.2168152
Molar Refractivity
84.3256
Polarizability
33.962116
Polar Surface Area
37.05
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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