Molecule

ID:79986

General Information
Structure
Molecular Formula
C₉H₁₉ClN₂O₂
Molecular Mass
222.71236
Exact Mass
222.11350554
Charge
0
InChI
InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-6-7-4-10-5-7;/h7,10H,4-6H2,1-3H3,(H,11,12);1H
InChIKey
FLSTVGQJEDAWCH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCC1CNC1.Cl
Isomeric Smiles
N1CC(C1)CNC(=O)OC(C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
15.680152
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.846547
LogD (pH = 7.4)
-2.3759017
Log P
0.384496
Molar Refractivity
50.1046
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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