Molecule

ID:18596

General Information
Structure
Molecular Formula
C₁₂H₂₀ClNO₂
Molecular Mass
245.7457
Exact Mass
245.11825657
Charge
0
InChI
InChI=1S/C12H19NO2.ClH/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2;/h5-6,9H,3-4,7-8,13H2,1-2H3;1H
InChIKey
FHGMXFSXDJNVTK-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(c(c1)OCC)OCC.Cl
Isomeric Smiles
c1(c(ccc(c1)CCN)OCC)OCC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2240822
LogD (pH = 7.4)
-0.52129215
Log P
1.7859489
Molar Refractivity
61.71
Polarizability
24.180353
Polar Surface Area
44.48
Rotatable Bonds
6
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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