Molecule

ID:63454

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c1-4-6(7)2-5(3-8-4)9(10)11/h2-3H,1H3
InChIKey
QWAOQTGMEGSRLN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)Br)C
Isomeric Smiles
c1([N+](=O)[O-])cnc(C)c(Br)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5956801
LogD (pH = 7.4)
1.5956804
Log P
1.5956804
Molar Refractivity
42.4359
Polarizability
16.14206
Polar Surface Area
56.03
Rotatable Bonds
1
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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