Molecule
ID:43632
General Information
Molecular Formula
C₈H₆BrN₃O₂
Molecular Mass
256.05614
Exact Mass
254.96433845
Charge
0
InChI
InChI=1S/C8H6BrN3O2/c1-11-8(9)6-3-2-5(12(13)14)4-7(6)10-11/h2-4H,1H3
InChIKey
RQSRFUOTGACRJJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)nn(c2Br)C
Isomeric Smiles
c1c(cc2c(c1)c(n(n2)C)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1855247
LogD (pH = 7.4)
2.1855252
Log P
2.1855252
Molar Refractivity
65.7691
Polarizability
21.216475
Polar Surface Area
63.64
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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