Molecule

ID:76556

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClNO₂
Molecular Mass
207.69772
Exact Mass
207.1026065
Charge
0
InChI
InChI=1S/C9H17NO2.ClH/c1-7-8(2)10(5-6-11)4-3-9(7)12;/h7-8,11H,3-6H2,1-2H3;1H
InChIKey
CCCLYSLIJZWSNZ-UHFFFAOYSA-N
Canonic Smiles
CC1C(C)C(=O)CCN1CCO.Cl
Isomeric Smiles
N1(C(C(C(=O)CC1)C)C)CCO.Cl
Calculated Properties
JChem
Acid pKa
15.585822
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3442595
LogD (pH = 7.4)
0.19399753
Log P
0.44259208
Molar Refractivity
47.7491
Polarizability
18.79993
Polar Surface Area
40.54
Rotatable Bonds
2
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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