Molecule

ID:55093

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₂N₂O
Molecular Mass
319.18528
Exact Mass
318.03266837
Charge
0
InChI
InChI=1S/C16H11ClN2O.ClH/c1-10-5-4-6-11-12(16(17)20)9-14(19-15(10)11)13-7-2-3-8-18-13;/h2-9H,1H3;1H
InChIKey
RFYKTTMYSKGINH-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cc(nc2c1cccc2C)c1ccccn1.Cl
Isomeric Smiles
n1c2c(c(cc1c1ncccc1)C(=O)Cl)cccc2C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.035145
LogD (pH = 7.4)
4.036471
Log P
4.036488
Molar Refractivity
78.3705
Polarizability
32.55504
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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