Molecule

ID:43634

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O₂
Molecular Mass
256.05614
Exact Mass
254.96433845
Charge
0
InChI
InChI=1S/C8H6BrN3O2/c1-11-7-4-5(12(13)14)2-3-6(7)8(9)10-11/h2-4H,1H3
InChIKey
ZXRDKEHXTGDEHC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)n(C)nc2Br
Isomeric Smiles
c1c(cc2c(c1)c(nn2C)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3342423
LogD (pH = 7.4)
2.3342426
Log P
2.3342426
Molar Refractivity
67.0788
Polarizability
21.22217
Polar Surface Area
63.64
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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