Molecule

ID:113736

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₃
Molecular Mass
239.655
Exact Mass
239.03492087
Charge
0
InChI
InChI=1S/C11H10ClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14)(H,15,16)/b10-6-
InChIKey
SWUMDDFBFZVMFJ-POHAHGRESA-N
Canonic Smiles
OC(=O)/C(=C/c1ccc(cc1)Cl)/NC(=O)C
Isomeric Smiles
C(=C\c1ccc(Cl)cc1)(/C(=O)O)\NC(=O)C
Calculated Properties
JChem
Acid pKa
3.5668113
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5242198
LogD (pH = 7.4)
-1.9511964
Log P
1.403139
Molar Refractivity
60.9334
Polarizability
23.012306
Polar Surface Area
66.4
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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