Molecule

ID:127533

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂Cl₂N₂O₃
Molecular Mass
375.20548
Exact Mass
374.02249761
Charge
0
InChI
InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)
InChIKey
WZBNEZWCNKUOSM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O
Isomeric Smiles
OC(=O)c1c(/C=C/C(=O)Nc2ccccc2)c2c(Cl)cc(Cl)cc2[nH]1
Calculated Properties
JChem
Acid pKa
3.590459
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.5502622
LogD (pH = 7.4)
1.1084845
Log P
4.4548235
Molar Refractivity
99.167
Polarizability
37.78289
Polar Surface Area
82.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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