Molecule

ID:28504

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₂NO₂
Molecular Mass
320.17004
Exact Mass
319.01668396
Charge
0
InChI
InChI=1S/C16H11Cl2NO2/c1-19-13-7-6-11(18)8-12(13)14(15(19)16(20)21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,20,21)
InChIKey
XPTZKCOKICLBDV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1c2cc(Cl)ccc2n(c1C(=O)O)C
Isomeric Smiles
c1(n(c2c(c1c1ccc(cc1)Cl)cc(cc2)Cl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3596125
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6024406
LogD (pH = 7.4)
1.3158079
Log P
4.728583
Molar Refractivity
83.9207
Polarizability
34.30086
Polar Surface Area
42.23
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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