Molecule

ID:55077

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂N₂O
Molecular Mass
319.18528
Exact Mass
318.03266837
Charge
0
InChI
InChI=1S/C16H11ClN2O.ClH/c1-10-2-3-14-12(8-10)13(16(17)20)9-15(19-14)11-4-6-18-7-5-11;/h2-9H,1H3;1H
InChIKey
JUNTUWGJCDQROR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(cc(n2)c1ccncc1)C(=O)Cl.Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccncc1)ccc(c2)C)C(=O)Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.630644
LogD (pH = 7.4)
3.6503787
Log P
3.6506376
Molar Refractivity
78.7425
Polarizability
32.546215
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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