Molecule

ID:26931

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
NKPPVEIJXVVHGF-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=O)CCl
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCC)CCl
Calculated Properties
JChem
Acid pKa
13.960345
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9474367
LogD (pH = 7.4)
1.9474366
Log P
1.9474367
Molar Refractivity
56.886
Polarizability
21.414518
Polar Surface Area
38.33
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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