Molecule

ID:6975

General Information
Structure
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
InChIKey
ZCWBZRBJSPWUPG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N)Br
Calculated Properties
JChem
Acid pKa
14.986746
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5030558
LogD (pH = 7.4)
2.5030568
Log P
2.5030568
Molar Refractivity
44.7017
Polarizability
16.371347
Polar Surface Area
69.16
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
No Data Available
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Molecule Details
References
Bioactivity
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