Molecule

ID:42674

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey
ZXFVKFUXKFPUQJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(C)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1(c(c(cc(c1)Br)C)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.9881315
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0164773
LogD (pH = 7.4)
3.016478
Log P
3.016478
Molar Refractivity
49.7429
Polarizability
18.094065
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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