Molecule

ID:39706

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₄
Molecular Mass
248.03084
Exact Mass
246.94801968
Charge
0
InChI
InChI=1S/C7H6BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-2,10-11H,3H2
InChIKey
QHCPKYKJLPTBGA-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(cc(c1O)Br)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(c(c1)CO)O)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.0992665
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.514576
LogD (pH = 7.4)
0.3607062
Log P
1.6110675
Molar Refractivity
49.8023
Polarizability
18.423914
Polar Surface Area
86.28
Rotatable Bonds
2
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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