Molecule

ID:86793

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrCl₂N₂O
Molecular Mass
346.00678
Exact Mass
343.91188021
Charge
0
InChI
InChI=1S/C12H7BrCl2N2O/c13-8-5-10(11(15)16-6-8)17-12(18)7-1-3-9(14)4-2-7/h1-6H,(H,17,18)
InChIKey
RYGXHLFLXXUSJH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)Nc1cc(Br)cnc1Cl
Isomeric Smiles
N(c1cc(cnc1Cl)Br)C(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
9.319566
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0444145
LogD (pH = 7.4)
4.039542
Log P
4.0444775
Molar Refractivity
77.7283
Polarizability
28.808395
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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