Molecule
ID:43496
General Information
Molecular Formula
C₇H₄BrN₃O₂
Molecular Mass
242.02956
Exact Mass
240.94868838
Charge
0
InChI
InChI=1S/C7H4BrN3O2/c8-7-6-4(9-10-7)2-1-3-5(6)11(12)13/h1-3H,(H,9,10)
InChIKey
BKYFEBHLYKLAJH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1c(Br)n[nH]2
Isomeric Smiles
c1ccc2c(c1[N+](=O)[O-])c(n[nH]2)Br
Calculated Properties
JChem
Acid pKa
9.101709
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2104604
LogD (pH = 7.4)
2.202231
Log P
2.2105665
Molar Refractivity
51.8628
Polarizability
19.494751
Polar Surface Area
74.5
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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