Molecule

ID:52292

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₄
Molecular Mass
239.07198
Exact Mass
237.98540824
Charge
0
InChI
InChI=1S/C8H7BrN4/c1-5-4-6(9)2-3-7(5)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
VTGSBWSDRVPXSC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)c1nnn[nH]1
Isomeric Smiles
[nH]1nnnc1c1c(cc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
4.297567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4500277
LogD (pH = 7.4)
0.9377026
Log P
2.53598
Molar Refractivity
66.0842
Polarizability
20.260653
Polar Surface Area
54.46
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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