Molecule

ID:44059

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrN₅O
Molecular Mass
306.11812
Exact Mass
304.9912219
Charge
0
InChI
InChI=1S/C11H8BrN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
InChIKey
QQBQDZLKGTUOLN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Cn1nnc2c1ncnc2O
Isomeric Smiles
n1(nnc2c1ncnc2O)Cc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
10.963824
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6530247
LogD (pH = 7.4)
2.6529112
Log P
2.6530278
Molar Refractivity
80.4208
Polarizability
26.177889
Polar Surface Area
76.72
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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