Molecule
ID:69099
General Information
Molecular Formula
C₆H₆BrN₃O₂
Molecular Mass
232.03474
Exact Mass
230.96433845
Charge
0
InChI
InChI=1S/C6H6BrN3O2/c1-3-4(7)2-9-6(8)5(3)10(11)12/h2H,1H3,(H2,8,9)
InChIKey
KFVGEPWMVKZPND-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(N)ncc(c1C)Br
Isomeric Smiles
c1(c(c(c(cn1)Br)C)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
16.093384
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3931754
LogD (pH = 7.4)
2.3932621
Log P
2.393263
Molar Refractivity
47.8995
Polarizability
17.323809
Polar Surface Area
82.05
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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