Molecule

ID:51909

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O₂
Molecular Mass
256.05614
Exact Mass
254.96433845
Charge
0
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)6-2-7-10-3-5(9)4-12(7)11-6/h2-4H,1H3
InChIKey
QWQDSBMSESLQEC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2n(n1)cc(cn2)Br
Isomeric Smiles
n12c(cc(n1)C(=O)OC)ncc(c2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6110524
LogD (pH = 7.4)
1.6110525
Log P
1.6110525
Molar Refractivity
63.0497
Polarizability
19.88776
Polar Surface Area
56.49
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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