Molecule

ID:75717

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrN₃O₂
Molecular Mass
318.12552
Exact Mass
316.97998851
Charge
0
InChI
InChI=1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2
InChIKey
KPKOQVHYBPOHMC-UHFFFAOYSA-N
Canonic Smiles
Brc1c(nc2n1cccn2)c1ccc2c(c1)OCO2
Isomeric Smiles
n12c(nc(c1Br)c1ccc3c(c1)OCO3)nccc2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9326595
LogD (pH = 7.4)
1.9327115
Log P
1.9327122
Molar Refractivity
72.7255
Polarizability
28.64973
Polar Surface Area
48.65
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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