Molecule

ID:14403

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₄
Molecular Mass
257.67028
Exact Mass
257.04548555
Charge
0
InChI
InChI=1S/C11H12ClNO4/c1-6(14)9(11(16)17)13-10(15)7-4-2-3-5-8(7)12/h2-6,9,14H,1H3,(H,13,15)(H,16,17)
InChIKey
RCUHLDWTVRKYER-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NC(=O)c1ccccc1Cl)O
Isomeric Smiles
c1(C(=O)NC(C(C)O)C(=O)O)c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
3.3178008
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.097939
LogD (pH = 7.4)
-2.3542523
Log P
1.0680195
Molar Refractivity
61.3789
Polarizability
23.689905
Polar Surface Area
86.63
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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