Molecule

ID:55108

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄Cl₂N₂O
Molecular Mass
333.21186
Exact Mass
332.04831844
Charge
0
InChI
InChI=1S/C17H13ClN2O.ClH/c1-2-11-6-5-7-12-13(17(18)21)10-15(20-16(11)12)14-8-3-4-9-19-14;/h3-10H,2H2,1H3;1H
InChIKey
XSKMTSJXIDYEAI-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(cc2C(=O)Cl)c1ccccn1.Cl
Isomeric Smiles
c1cc(c2c(c1)c(cc(n2)c1ccccn1)C(=O)Cl)CC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.479725
LogD (pH = 7.4)
4.48104
Log P
4.4810567
Molar Refractivity
82.9715
Polarizability
34.400986
Polar Surface Area
42.85
Rotatable Bonds
3
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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