Molecule

ID:37884

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃O₄
Molecular Mass
292.0867
Exact Mass
290.98546782
Charge
0
InChI
InChI=1S/C8H10BrN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKey
URSLCWIGOHLECM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(c(c1C)Br)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(n(n1)CCCC(=O)O)C)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6905563
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8268591
LogD (pH = 7.4)
-1.5941706
Log P
1.9075187
Molar Refractivity
70.9111
Polarizability
21.963875
Polar Surface Area
100.94
Rotatable Bonds
5
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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