Molecule

ID:118497

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₄
Molecular Mass
239.07198
Exact Mass
237.98540824
Charge
0
InChI
InChI=1S/C8H7BrN4/c1-6-4-7(2-3-8(6)9)13-5-10-11-12-13/h2-5H,1H3
InChIKey
RPAHKZZALPATFD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1C)n1cnnn1
Isomeric Smiles
n1(nnnc1)c1cc(c(cc1)Br)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.292844
LogD (pH = 7.4)
2.292844
Log P
2.292844
Molar Refractivity
55.6569
Polarizability
20.257639
Polar Surface Area
43.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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