Molecule

ID:75503

General Information
Structure
Molecular Formula
C₇H₄BrClN₄
Molecular Mass
259.49046
Exact Mass
257.93078583
Charge
0
InChI
InChI=1S/C7H4BrClN4/c8-5-3-10-13(4-5)7-2-1-6(9)11-12-7/h1-4H
InChIKey
KPQXONXRLAIKLB-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)c1ccc(nn1)Cl
Isomeric Smiles
n1cc(cn1c1ccc(nn1)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0490477
LogD (pH = 7.4)
2.049054
Log P
2.049054
Molar Refractivity
55.9285
Polarizability
19.951868
Polar Surface Area
43.6
Rotatable Bonds
1
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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