Molecule
ID:26960
General Information
Molecular Formula
C₉H₁₆ClNO
Molecular Mass
189.68244
Exact Mass
189.09204182
Charge
0
InChI
InChI=1S/C9H16ClNO/c10-7-9(12)11-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,11,12)
InChIKey
VQUSGIJCLFWHDR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC1CCCCCC1
Isomeric Smiles
C(=O)(NC1CCCCCC1)CCl
Calculated Properties
JChem
Acid pKa
13.3885145
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9745708
LogD (pH = 7.4)
1.9745704
Log P
1.9745708
Molar Refractivity
49.731
Polarizability
19.627945
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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