Molecule

ID:105636

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₀ClNO₃
Molecular Mass
343.8887
Exact Mass
343.19142151
Charge
0
InChI
InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H
InChIKey
CHDPSNLJFOQTRK-UHFFFAOYSA-N
Canonic Smiles
OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C.Cl
Isomeric Smiles
Cl.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
Calculated Properties
JChem
Acid pKa
14.087972
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.65399736
LogD (pH = 7.4)
0.31399572
Log P
2.5392344
Molar Refractivity
88.6396
Polarizability
35.132854
Polar Surface Area
50.72
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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