Molecule

ID:82298

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀Cl₂N₂O₄
Molecular Mass
317.1248
Exact Mass
316.00176217
Charge
0
InChI
InChI=1S/C12H10Cl2N2O4/c1-20-8-4-2-7(3-5-8)11(17)16-15-6-9(13)10(14)12(18)19/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKey
NOXOZPQWEXGSLE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
Isomeric Smiles
N(=C\C(=C(\C(=O)O)/Cl)\Cl)/NC(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.0859804
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.68555605
LogD (pH = 7.4)
-1.7655661
Log P
1.6980894
Molar Refractivity
75.3209
Polarizability
27.959803
Polar Surface Area
87.99
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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