Molecule

ID:73504

General Information
Structure
Molecular Formula
C₁₃H₁₀BrN₃O
Molecular Mass
304.142
Exact Mass
303.00072396
Charge
0
InChI
InChI=1S/C13H10BrN3O/c1-18-10-5-3-9(4-6-10)11-12(14)17-8-2-7-15-13(17)16-11/h2-8H,1H3
InChIKey
UEGOTSZXKFZUFZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2n(c1Br)cccn2
Isomeric Smiles
n12c(nc(c1Br)c1ccc(cc1)OC)nccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1517532
LogD (pH = 7.4)
2.1518068
Log P
2.1518075
Molar Refractivity
73.4218
Polarizability
28.635817
Polar Surface Area
39.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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