Molecule

ID:50059

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉ClN₂O₂
Molecular Mass
222.71236
Exact Mass
222.11350554
Charge
0
InChI
InChI=1S/C9H18N2O2.ClH/c1-7(10)9(12)11-6-8-2-4-13-5-3-8;/h7-8H,2-6,10H2,1H3,(H,11,12);1H
InChIKey
UUQHTBNWONYHAW-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCC1CCOCC1)N.Cl
Isomeric Smiles
C(=O)(NCC1CCOCC1)C(N)C.Cl
Calculated Properties
JChem
Acid pKa
15.765352
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.3945172
LogD (pH = 7.4)
-1.7672074
Log P
-0.74019104
Molar Refractivity
50.5097
Polarizability
20.017399
Polar Surface Area
64.35
Rotatable Bonds
3
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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