Molecule

ID:102528

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKey
KFDPCYZHENQOBV-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(ccc1O)[N+](=O)[O-]
Isomeric Smiles
Oc1c(CBr)cc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.7776985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3602483
LogD (pH = 7.4)
1.6808807
Log P
2.382402
Molar Refractivity
48.214
Polarizability
17.603182
Polar Surface Area
66.05
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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