Molecule

ID:67155

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrClN₃
Molecular Mass
244.47582
Exact Mass
242.91988679
Charge
0
InChI
InChI=1S/C7H3BrClN3/c8-4-1-5-6(9)11-3-12-7(5)10-2-4/h1-3H
InChIKey
RXOCJQZPMNEQJD-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(Cl)ncn2
Isomeric Smiles
c1nc2c(c(n1)Cl)cc(cn2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1253657
LogD (pH = 7.4)
2.125369
Log P
2.125369
Molar Refractivity
51.7053
Polarizability
19.37237
Polar Surface Area
38.67
Rotatable Bonds
0
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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