Molecule

ID:78705

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄Cl₂N₂O₂
Molecular Mass
337.20056
Exact Mass
336.04323306
Charge
0
InChI
InChI=1S/C16H14Cl2N2O2/c1-9-3-4-13(20-10(2)21)7-15(9)19-8-11-5-12(17)6-14(18)16(11)22/h3-8,22H,1-2H3,(H,20,21)
InChIKey
HGGQYWJHZUQETM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)/N=C/c1cc(Cl)cc(c1O)Cl)C
Isomeric Smiles
N(=C\c1cc(cc(c1O)Cl)Cl)/c1c(ccc(c1)NC(=O)C)C
Calculated Properties
JChem
Acid pKa
6.8207216
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.483031
LogD (pH = 7.4)
3.8350809
Log P
4.5031624
Molar Refractivity
92.8823
Polarizability
33.497677
Polar Surface Area
61.69
Rotatable Bonds
3
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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