Molecule

ID:73883

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₃
Molecular Mass
229.66018
Exact Mass
229.05057093
Charge
0
InChI
InChI=1S/C10H12ClNO3/c1-12-7(5-10(14)15-2)3-4-8(12)9(13)6-11/h3-4H,5-6H2,1-2H3
InChIKey
GXLPQAQSEJUUGN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(n1C)C(=O)CCl
Isomeric Smiles
n1(c(ccc1C(=O)CCl)CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
15.8676195
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9954419
LogD (pH = 7.4)
0.9954419
Log P
0.9954419
Molar Refractivity
56.7012
Polarizability
21.737944
Polar Surface Area
48.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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