Molecule

ID:53271

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClNO₂
Molecular Mass
205.68184
Exact Mass
205.08695644
Charge
0
InChI
InChI=1S/C9H15NO2.ClH/c1-7(2)12-9(11)8-4-3-5-10-6-8;/h4,7,10H,3,5-6H2,1-2H3;1H
InChIKey
DCPXMIUWXUCLEU-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)C1=CCCNC1)C.Cl
Isomeric Smiles
Cl.C1C(=CCCN1)C(=O)OC(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.90633
LogD (pH = 7.4)
-0.32480592
Log P
1.0391377
Molar Refractivity
47.7337
Polarizability
18.6282
Polar Surface Area
38.33
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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