Molecule

ID:23944

General Information
Structure
Molecular Formula
C₁₂H₂₀ClNO₂
Molecular Mass
245.7457
Exact Mass
245.11825657
Charge
0
InChI
InChI=1S/C12H19NO2.ClH/c1-3-15-12-6-4-11(5-7-12)10(2)13-8-9-14;/h4-7,10,13-14H,3,8-9H2,1-2H3;1H
InChIKey
XHAJNLZEVHZSDT-UHFFFAOYSA-N
Canonic Smiles
OCCNC(c1ccc(cc1)OCC)C.Cl
Isomeric Smiles
c1(ccc(cc1)OCC)C(NCCO)C.Cl
Calculated Properties
JChem
Acid pKa
15.601159
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6473192
LogD (pH = 7.4)
-0.30627993
Log P
1.4572043
Molar Refractivity
61.2289
Polarizability
24.197172
Polar Surface Area
41.49
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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