Molecule

ID:100723

General Information
Structure
Molecular Formula
C₇H₅BrFNO₃
Molecular Mass
250.0219032
Exact Mass
248.94368325
Charge
0
InChI
InChI=1S/C7H5BrFNO3/c1-13-7-5(9)2-4(8)3-6(7)10(11)12/h2-3H,1H3
InChIKey
CVCAYLYLJKBSNV-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)cc(cc1[N+](=O)[O-])Br
Isomeric Smiles
O(c1c(cc(cc1[N+](=O)[O-])Br)F)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6670134
LogD (pH = 7.4)
2.6670134
Log P
2.6670134
Molar Refractivity
46.6809
Polarizability
17.666126
Polar Surface Area
52.37
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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