Molecule

ID:71120

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₂N₂O₃
Molecular Mass
363.19478
Exact Mass
362.02249761
Charge
0
InChI
InChI=1S/C17H12Cl2N2O3/c1-24-10-4-2-9(3-5-10)16(22)8-15-17(23)21-14-7-12(19)11(18)6-13(14)20-15/h2-8,20H,1H3,(H,21,23)/b15-8+
InChIKey
VMYHYNQPZBGOLP-OVCLIPMQSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=c\1/[nH]c2cc(Cl)c(cc2[nH]c1=O)Cl
Isomeric Smiles
[nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2cc(c(cc12)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.7023325
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1404405
LogD (pH = 7.4)
3.1402376
Log P
3.140443
Molar Refractivity
96.6741
Polarizability
35.04546
Polar Surface Area
67.43
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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