Molecule

ID:55116

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆ClNO
Molecular Mass
165.66104
Exact Mass
165.09204182
Charge
0
InChI
InChI=1S/C7H15NO.ClH/c1-2-9-6-7(5-8)3-4-7;/h2-6,8H2,1H3;1H
InChIKey
MXNCTFVHFJINEN-UHFFFAOYSA-N
Canonic Smiles
CCOCC1(CN)CC1.Cl
Isomeric Smiles
C1C(C1)(COCC)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.7597725
LogD (pH = 7.4)
-2.0877244
Log P
0.25228256
Molar Refractivity
37.5334
Polarizability
15.112169
Polar Surface Area
35.25
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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