Molecule

ID:78909

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrN₃O₂
Molecular Mass
322.15728
Exact Mass
321.01128864
Charge
0
InChI
InChI=1S/C13H12BrN3O2/c14-11-6-10(7-16-12(11)15)17-13(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16)(H,17,18)
InChIKey
GLCAKGFYVNXENH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cnc(c(c1)Br)N)OCc1ccccc1
Isomeric Smiles
n1c(c(cc(c1)NC(=O)OCc1ccccc1)Br)N
Calculated Properties
JChem
Acid pKa
12.780329
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.851522
LogD (pH = 7.4)
2.871075
Log P
2.8713322
Molar Refractivity
77.637
Polarizability
28.577808
Polar Surface Area
77.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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