Molecule

ID:86202

General Information
Structure
Molecular Formula
C₁₃H₁₂Cl₂N₂O₄
Molecular Mass
331.15138
Exact Mass
330.01741223
Charge
0
InChI
InChI=1S/C13H12Cl2N2O4/c1-2-21-13(20)8-3-5-9(6-4-8)17-16-7-10(14)11(15)12(18)19/h3-7,17H,2H2,1H3,(H,18,19)
InChIKey
GEJRADINWGBABR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
Isomeric Smiles
N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.2806547
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7943953
LogD (pH = 7.4)
-0.38842556
Log P
2.7477734
Molar Refractivity
81.7758
Polarizability
29.961584
Polar Surface Area
87.99
Rotatable Bonds
7
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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