Molecule

ID:79758

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrCl₂NO
Molecular Mass
359.0453
Exact Mass
356.93228131
Charge
0
InChI
InChI=1S/C14H10BrClNO.ClH/c15-12-5-3-11(4-6-12)14(18)7-9-17-8-1-2-13(16)10-17;/h1-10H;1H/q+1;/p-1
InChIKey
GONFHYGCAXHEFQ-UHFFFAOYSA-M
Canonic Smiles
Brc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)Cl.[Cl-]
Isomeric Smiles
[n+]1(cc(ccc1)Cl)/C=C/C(=O)c1ccc(cc1)Br.[Cl-]
Calculated Properties
JChem
Acid pKa
12.629292
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.12994584
LogD (pH = 7.4)
-0.12994589
Log P
-0.12994584
Molar Refractivity
77.309
Polarizability
29.34953
Polar Surface Area
20.95
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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