Molecule

ID:48895

General Information
Structure
Molecular Formula
C₁₈H₂₁ClN₂O
Molecular Mass
316.82514
Exact Mass
316.13424098
Charge
0
InChI
InChI=1S/C18H20N2O.ClH/c19-17(12-14-6-2-1-3-7-14)18(21)20-11-10-15-8-4-5-9-16(15)13-20;/h1-9,17H,10-13,19H2;1H
InChIKey
YAQXXNVPRBKCKN-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)cccc2)C(Cc1ccccc1)N.Cl
Isomeric Smiles
N1(C(=O)C(Cc2ccccc2)N)Cc2c(CC1)cccc2.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.09112449
LogD (pH = 7.4)
1.7851194
Log P
2.482386
Molar Refractivity
84.6541
Polarizability
33.001595
Polar Surface Area
46.33
Rotatable Bonds
3
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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