Molecule

ID:55095

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₃N₂O
Molecular Mass
353.63034
Exact Mass
351.99369602
Charge
0
InChI
InChI=1S/C16H10Cl2N2O.ClH/c1-9-12(17)6-5-10-11(16(18)21)8-14(20-15(9)10)13-4-2-3-7-19-13;/h2-8H,1H3;1H
InChIKey
ZAUSFNYVKROGCF-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccn1.Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ncccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.6391816
LogD (pH = 7.4)
4.640516
Log P
4.6405325
Molar Refractivity
83.1753
Polarizability
34.383118
Polar Surface Area
42.85
Rotatable Bonds
2
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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