Molecule

ID:79814

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀Cl₃NO₄
Molecular Mass
326.5604
Exact Mass
324.96754085
Charge
0
InChI
InChI=1S/C11H10Cl3NO4/c12-11(13,14)6-19-10(18)15-8(9(16)17)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
InChIKey
LROKCBKQEZCUKI-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1ccccc1)C(=O)O)OCC(Cl)(Cl)Cl
Isomeric Smiles
N(C(c1ccccc1)C(=O)O)C(=O)OCC(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
3.4014907
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7160964
LogD (pH = 7.4)
-0.60056394
Log P
2.8022475
Molar Refractivity
71.3832
Polarizability
27.769234
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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