Molecule

ID:24869

General Information
Structure
MolImage
Molecular Formula
C₄H₂BrN₃O₄
Molecular Mass
235.98038
Exact Mass
234.92286756
Charge
0
InChI
InChI=1S/C4H2BrN3O4/c5-1-2(4(9)10)6-7-3(1)8(11)12/h(H,6,7)(H,9,10)
InChIKey
AYVPVIOGABUWIE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]nc(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)C(=O)O)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3415215
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0158176
LogD (pH = 7.4)
-2.2648258
Log P
1.1582081
Molar Refractivity
41.1359
Polarizability
14.978816
Polar Surface Area
109.12
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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