Molecule

ID:24883

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O₄
Molecular Mass
250.00696
Exact Mass
248.93851762
Charge
0
InChI
InChI=1S/C5H4BrN3O4/c1-8-4(9(12)13)2(6)3(7-8)5(10)11/h1H3,(H,10,11)
InChIKey
FXVAFLWTYAMIKF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1n(C)nc(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(nn1C)C(=O)O)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.015603
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2057724
LogD (pH = 7.4)
-2.230144
Log P
1.242567
Molar Refractivity
56.0464
Polarizability
16.655048
Polar Surface Area
100.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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