Molecule

ID:50716

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₅
Molecular Mass
276.04094
Exact Mass
274.9429343
Charge
0
InChI
InChI=1S/C8H6BrNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3
InChIKey
YGVJGAVKLPOPMS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1O)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)Br)O
Calculated Properties
JChem
Acid pKa
6.3668656
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9772918
LogD (pH = 7.4)
2.0145748
Log P
3.0318942
Molar Refractivity
55.0117
Polarizability
20.460608
Polar Surface Area
92.35
Rotatable Bonds
3
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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