Molecule

ID:10965

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrN₃O
Molecular Mass
306.15788
Exact Mass
305.01637402
Charge
0
InChI
InChI=1S/C13H11N3O.BrH/c14-9-4-5-11-12(7-9)16-13(15-11)8-2-1-3-10(17)6-8;/h1-7,17H,14H2,(H,15,16);1H
InChIKey
KRSSBVJZKKKCOB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)c1cccc(c1)O.Br
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)N)c1cc(O)ccc1.Br
Calculated Properties
JChem
Acid pKa
9.529269
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.1842285
LogD (pH = 7.4)
2.0868144
Log P
2.151783
Molar Refractivity
76.7514
Polarizability
26.693157
Polar Surface Area
74.93
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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