Molecule

ID:15983

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₄
Molecular Mass
262.05742
Exact Mass
260.96366974
Charge
0
InChI
InChI=1S/C8H8BrNO4/c1-13-7-3-5(9)6(10(11)12)4-8(7)14-2/h3-4H,1-2H3
InChIKey
DGUDEQARXVYDBS-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1OC)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)[N+](=O)[O-])OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.36664
LogD (pH = 7.4)
2.36664
Log P
2.36664
Molar Refractivity
53.9319
Polarizability
20.325808
Polar Surface Area
64.28
Rotatable Bonds
3
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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