Molecule

ID:55812

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅ClN₂O₂
Molecular Mass
312.8349
Exact Mass
312.16045573
Charge
0
InChI
InChI=1S/C16H24N2O2.ClH/c1-12(2)18-16(19)14-5-7-15(8-6-14)20-11-13-4-3-9-17-10-13;/h5-8,12-13,17H,3-4,9-11H2,1-2H3,(H,18,19);1H
InChIKey
JVPTYLAINHXDIB-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1ccc(cc1)OCC1CCCNC1)C.Cl
Isomeric Smiles
C1CNCC(C1)COc1ccc(cc1)C(=O)NC(C)C.Cl
Calculated Properties
JChem
Acid pKa
15.170847
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.412698
LogD (pH = 7.4)
-0.7551102
Log P
1.8091896
Molar Refractivity
80.5393
Polarizability
31.20528
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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