Molecule

ID:66810

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrN₃O
Molecular Mass
280.1206
Exact Mass
279.00072396
Charge
0
InChI
InChI=1S/C11H10BrN3O/c12-9-6-14-10(13)11(15-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14)
InChIKey
FZVIPEDIQULQPK-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(n1)OCc1ccccc1)N
Isomeric Smiles
c1(c(nc(cn1)Br)OCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
17.417568
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4389555
LogD (pH = 7.4)
2.4389665
Log P
2.4389665
Molar Refractivity
66.6124
Polarizability
24.668192
Polar Surface Area
61.03
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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