Molecule

ID:82800

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃Cl₂NO₃
Molecular Mass
338.18532
Exact Mass
337.02724864
Charge
0
InChI
InChI=1S/C16H13Cl2NO3/c1-10(12-5-6-14(17)15(18)8-12)19-22-9-11-3-2-4-13(7-11)16(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKey
PZPQHDWFTUNGCU-UHFFFAOYSA-N
Canonic Smiles
C/C(=N\OCc1cccc(c1)C(=O)O)/c1ccc(c(c1)Cl)Cl
Isomeric Smiles
N(=C(\c1cc(c(cc1)Cl)Cl)/C)/OCc1cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0216064
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0155034
LogD (pH = 7.4)
1.3594414
Log P
4.508479
Molar Refractivity
86.2432
Polarizability
32.991913
Polar Surface Area
58.89
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
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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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