Molecule

ID:116213

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O
Molecular Mass
240.05674
Exact Mass
238.96942383
Charge
0
InChI
InChI=1S/C8H6BrN3O/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
UNSGGKLETSYTPE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
12.921207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6035323
LogD (pH = 7.4)
1.6035312
Log P
1.6035324
Molar Refractivity
63.8817
Polarizability
19.73758
Polar Surface Area
64.94
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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