Molecule

ID:45620

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₃
Molecular Mass
259.72922
Exact Mass
259.09752112
Charge
0
InChI
InChI=1S/C12H17NO3.ClH/c14-12(11-2-1-8-15-11)16-9-5-10-3-6-13-7-4-10;/h1-2,8,10,13H,3-7,9H2;1H
InChIKey
NHCMGCCYENLSDR-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)OCCC1CCNCC1.Cl
Isomeric Smiles
c1(C(=O)OCCC2CCNCC2)occc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7236425
LogD (pH = 7.4)
-1.2672524
Log P
1.5079433
Molar Refractivity
60.1266
Polarizability
23.483894
Polar Surface Area
51.47
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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