Molecule

ID:116631

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₅O
Molecular Mass
282.09672
Exact Mass
280.9912219
Charge
0
InChI
InChI=1S/C9H8BrN5O/c10-5-1-3-6(4-2-5)15-8(11)7(9(12)16)13-14-15/h1-4H,11H2,(H2,12,16)
InChIKey
PYCFNTNZKIKTJG-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)c1ccc(cc1)Br
Isomeric Smiles
c1(n(nnc1C(=O)N)c1ccc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
13.046328
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5937955
LogD (pH = 7.4)
1.5937977
Log P
1.5937967
Molar Refractivity
63.0596
Polarizability
23.43624
Polar Surface Area
99.82
Rotatable Bonds
2
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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