Molecule

ID:12435

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂O
Molecular Mass
251.07938
Exact Mass
249.97417485
Charge
0
InChI
InChI=1S/C10H7BrN2O/c1-2-9-12-8-4-3-6(11)5-7(8)10(14)13-9/h2-5H,1H2,(H,12,13,14)
InChIKey
VNUPKTBYJVMGHO-UHFFFAOYSA-N
Canonic Smiles
C=Cc1nc(O)c2c(n1)ccc(c2)Br
Isomeric Smiles
c1c(cc2c(c1)nc(nc2O)C=C)Br
Calculated Properties
JChem
Acid pKa
12.847681
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.96112
LogD (pH = 7.4)
3.9611197
Log P
3.961121
Molar Refractivity
57.9898
Polarizability
22.895987
Polar Surface Area
46.01
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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