Molecule

ID:45796

General Information
Structure
Molecular Formula
C₁₁H₂₂ClNO₂
Molecular Mass
235.75088
Exact Mass
235.13390663
Charge
0
InChI
InChI=1S/C11H21NO2.ClH/c1-9(2)6-11(13)14-8-10-4-3-5-12-7-10;/h9-10,12H,3-8H2,1-2H3;1H
InChIKey
UHTTUZHLRNPYOM-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)OCC1CCCNC1)C.Cl
Isomeric Smiles
C(=O)(OCC1CNCCC1)CC(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7286195
LogD (pH = 7.4)
-1.2130963
Log P
1.5005876
Molar Refractivity
56.0649
Polarizability
22.55125
Polar Surface Area
38.33
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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