Molecule

ID:50060

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉ClN₂O₂
Molecular Mass
222.71236
Exact Mass
222.11350554
Charge
0
InChI
InChI=1S/C9H18N2O2.ClH/c1-10-7-9(12)11-6-8-2-4-13-5-3-8;/h8,10H,2-7H2,1H3,(H,11,12);1H
InChIKey
SUWVQHRTIIILDC-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)NCC1CCOCC1.Cl
Isomeric Smiles
C(=O)(NCC1CCOCC1)CNC.Cl
Calculated Properties
JChem
Acid pKa
15.814284
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.8475575
LogD (pH = 7.4)
-2.2911017
Log P
-0.87637484
Molar Refractivity
50.7904
Polarizability
20.017399
Polar Surface Area
50.36
Rotatable Bonds
4
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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