Molecule

ID:78166

General Information
Structure
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c1-12-7-5(8)3-2-4-6(7)9(10)11/h2-4H,1H3
InChIKey
YAYBLVOBUIXMQY-UHFFFAOYSA-N
Canonic Smiles
COc1c(Br)cccc1[N+](=O)[O-]
Isomeric Smiles
O(c1c(cccc1[N+](=O)[O-])Br)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5243113
LogD (pH = 7.4)
2.5243113
Log P
2.5243113
Molar Refractivity
46.4645
Polarizability
17.763166
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
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Molecule Details
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References
Bioactivity
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