Molecule

ID:73465

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrN₃O
Molecular Mass
306.15788
Exact Mass
305.01637402
Charge
0
InChI
InChI=1S/C13H11N3O.BrH/c1-17-11-5-3-10(4-6-11)12-9-16-8-2-7-14-13(16)15-12;/h2-9H,1H3;1H
InChIKey
WGESMMXWJJNMFW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cn2c(n1)nccc2.Br
Isomeric Smiles
n1c2n(cc1c1ccc(cc1)OC)cccn2.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6820619
LogD (pH = 7.4)
1.6826913
Log P
1.6826993
Molar Refractivity
66.017
Polarizability
25.890976
Polar Surface Area
39.42
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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