Molecule

ID:55478

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄ClNO₂
Molecular Mass
179.64456
Exact Mass
179.07130637
Charge
0
InChI
InChI=1S/C7H13NO2.ClH/c1-2-10-6(9)7(5-8)3-4-7;/h2-5,8H2,1H3;1H
InChIKey
IWPIXNGIFMRSAU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CN)CC1.Cl
Isomeric Smiles
C1CC1(CN)C(=O)OCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7411876
LogD (pH = 7.4)
-1.6735274
Log P
0.22751386
Molar Refractivity
37.4938
Polarizability
15.197755
Polar Surface Area
52.32
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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