Molecule

ID:113205

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrClN₂
Molecular Mass
319.58372
Exact Mass
317.95593795
Charge
0
InChI
InChI=1S/C14H8BrClN2/c15-10-6-7-12-11(8-10)13(18-14(16)17-12)9-4-2-1-3-5-9/h1-8H
InChIKey
XHAZRLJQCFZAAJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(nc(n2)Cl)c1ccccc1
Isomeric Smiles
c12c(nc(nc1ccc(c2)Br)Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1354413
LogD (pH = 7.4)
5.1354413
Log P
5.1354413
Molar Refractivity
76.6861
Polarizability
31.645792
Polar Surface Area
25.78
Rotatable Bonds
1
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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