Molecule

ID:43594

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₃
Molecular Mass
230.01556
Exact Mass
228.93745499
Charge
0
InChI
InChI=1S/C7H4BrNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKey
LJASZNNBVOTAAN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1Br)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])C=O)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.394485
LogD (pH = 7.4)
2.394485
Log P
2.394485
Molar Refractivity
46.5853
Polarizability
17.168121
Polar Surface Area
60.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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