Molecule

ID:57294

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClNO₂
Molecular Mass
205.68184
Exact Mass
205.08695644
Charge
0
InChI
InChI=1S/C9H16ClNO2/c1-7-5-11(6-8(2)13-7)9(12)3-4-10/h7-8H,3-6H2,1-2H3
InChIKey
YBQWWSMRKQHSIL-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)N1CC(C)OC(C1)C
Isomeric Smiles
N1(C(=O)CCCl)CC(OC(C1)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.80606985
LogD (pH = 7.4)
0.80606997
Log P
0.80606997
Molar Refractivity
51.624
Polarizability
20.35735
Polar Surface Area
29.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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