Molecule

ID:84307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrCl₃N₃O
Molecular Mass
395.46648
Exact Mass
392.8838069
Charge
0
InChI
InChI=1S/C12H7BrCl3N3O/c13-8-2-1-7(5-9(8)14)18-19-12(20)6-3-10(15)17-11(16)4-6/h1-5,18H,(H,19,20)
InChIKey
BBPGLIRDQQXFBS-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)NNc1ccc(c(c1)Cl)Br
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNc1cc(c(cc1)Br)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.540628
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7296576
LogD (pH = 7.4)
4.729655
Log P
4.7296576
Molar Refractivity
86.8199
Polarizability
31.854008
Polar Surface Area
54.02
Rotatable Bonds
3
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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