Molecule

ID:44627

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O₄
Molecular Mass
250.00696
Exact Mass
248.93851762
Charge
0
InChI
InChI=1S/C5H4BrN3O4/c1-13-5(10)3-2(6)4(8-7-3)9(11)12/h1H3,(H,7,8)
InChIKey
XUVCMPFCEGCQFA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c(c1Br)[N+](=O)[O-]
Isomeric Smiles
[nH]1nc(c(c1[N+](=O)[O-])Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
3.3737311
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.23430856
LogD (pH = 7.4)
-0.34533074
Log P
1.2647849
Molar Refractivity
45.5995
Polarizability
16.928694
Polar Surface Area
100.8
Rotatable Bonds
3
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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