Molecule

ID:27052

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c1-7-3-4-9(14-2)8(5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey
ZVVBFKIUBBHWEV-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(C)ccc1OC
Isomeric Smiles
c1(NC(=O)CCl)c(ccc(c1)C)OC
Calculated Properties
JChem
Acid pKa
12.002583
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.10405
LogD (pH = 7.4)
2.10404
Log P
2.1040502
Molar Refractivity
57.1786
Polarizability
21.341957
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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