Molecule

ID:36072

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇Cl₂NO
Molecular Mass
228.07468
Exact Mass
226.99046921
Charge
0
InChI
InChI=1S/C10H7Cl2NO/c11-4-10(14)8-5-13-9-2-1-6(12)3-7(8)9/h1-3,5,13H,4H2
InChIKey
QZKPNTKNGLCGPJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c[nH]c2c1cc(Cl)cc2
Isomeric Smiles
c1cc2c(cc1Cl)c(c[nH]2)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.064598
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7710438
LogD (pH = 7.4)
2.7710428
Log P
2.7710438
Molar Refractivity
57.1053
Polarizability
22.960892
Polar Surface Area
32.86
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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