Molecule
ID:87922
General Information
Molecular Formula
C₇H₃BrN₂O₆
Molecular Mass
291.01252
Exact Mass
289.91744783
Charge
0
InChI
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey
BBKJKUFARRJPRP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Br
Isomeric Smiles
O=C(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Br)O
Calculated Properties
JChem
Acid pKa
2.4655101
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.6347981
LogD (pH = 7.4)
-1.2331599
Log P
2.2795498
Molar Refractivity
55.5864
Polarizability
19.925123
Polar Surface Area
128.94
Rotatable Bonds
3
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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