Molecule

ID:116061

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃O₂
Molecular Mass
270.08272
Exact Mass
268.97998851
Charge
0
InChI
InChI=1S/C9H8BrN3O2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
InChIKey
JQIBOMVEPLOYPC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OCc1nnc(o1)N
Isomeric Smiles
o1c(nnc1COc1ccc(Br)cc1)N
Calculated Properties
JChem
Acid pKa
11.507273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2187301
LogD (pH = 7.4)
1.2186986
Log P
1.2187306
Molar Refractivity
59.1829
Polarizability
21.691324
Polar Surface Area
74.17
Rotatable Bonds
3
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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