Molecule

ID:55800

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃ClN₂O₂
Molecular Mass
310.81902
Exact Mass
310.14480567
Charge
0
InChI
InChI=1S/C16H22N2O2.ClH/c19-16(18-14-5-6-14)13-3-7-15(8-4-13)20-11-12-2-1-9-17-10-12;/h3-4,7-8,12,14,17H,1-2,5-6,9-11H2,(H,18,19);1H
InChIKey
MEFPGJGRJCKIHV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OCC1CCCNC1)NC1CC1.Cl
Isomeric Smiles
C1CNCC(C1)COc1ccc(cc1)C(=O)NC1CC1.Cl
Calculated Properties
JChem
Acid pKa
15.163173
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7205164
LogD (pH = 7.4)
-1.0629287
Log P
1.5013711
Molar Refractivity
78.5831
Polarizability
30.4764
Polar Surface Area
50.36
Rotatable Bonds
5
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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