Molecule

ID:97735

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrFNO₃
Molecular Mass
250.0219032
Exact Mass
248.94368325
Charge
0
InChI
InChI=1S/C7H5BrFNO3/c1-13-7-5(10(11)12)3-2-4(9)6(7)8/h2-3H,1H3
InChIKey
UGXYTBDCDVUTBV-UHFFFAOYSA-N
Canonic Smiles
COc1c(ccc(c1Br)F)[N+](=O)[O-]
Isomeric Smiles
O(c1c(c(ccc1[N+](=O)[O-])F)Br)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
47.6851
Polarizability
17.678019
Polar Surface Area
55.05
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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