Molecule

ID:25533

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9-14(19)6-5-12-13(17(21)22)8-15(20-16(9)12)10-3-2-4-11(18)7-10/h2-8H,1H3,(H,21,22)
InChIKey
WVPKGCVEUAVGTK-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.5787766
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6270516
LogD (pH = 7.4)
2.1926744
Log P
5.54307
Molar Refractivity
86.6505
Polarizability
35.714523
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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