Molecule

ID:55094

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄Cl₂N₂O
Molecular Mass
333.21186
Exact Mass
332.04831844
Charge
0
InChI
InChI=1S/C17H13ClN2O.ClH/c1-10-6-7-12-13(17(18)21)9-15(20-16(12)11(10)2)14-5-3-4-8-19-14;/h3-9H,1-2H3;1H
InChIKey
GOJCXHAXAYSRNJ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(nc2c1ccc(c2C)C)c1ccccn1.Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)C)C(=O)Cl)c1ncccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.548548
LogD (pH = 7.4)
4.5498924
Log P
4.5499096
Molar Refractivity
83.4117
Polarizability
34.319454
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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