Molecule

ID:116632

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrN₅O
Molecular Mass
292.09154
Exact Mass
290.97557184
Charge
0
InChI
InChI=1S/C10H6BrN5O/c11-6-1-3-7(4-2-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
InChIKey
CDYLESNENKIHMN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12c(nnn1c1ccc(cc1)Br)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.540527
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6732281
LogD (pH = 7.4)
1.6468084
Log P
1.6735784
Molar Refractivity
66.1222
Polarizability
24.133251
Polar Surface Area
72.17
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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