Molecule

ID:79415

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₄O₂
Molecular Mass
259.06008
Exact Mass
257.97523748
Charge
0
InChI
InChI=1S/C7H7BrN4O2/c1-5-10-7(12(13)14)6(8)11(5)4-2-3-9/h2,4H2,1H3
InChIKey
DFDZIMWEKUXHMN-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1c(C)nc(c1Br)[N+](=O)[O-]
Isomeric Smiles
n1c(C)n(c(c1[N+](=O)[O-])Br)CCC#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.97801113
LogD (pH = 7.4)
0.9780113
Log P
0.9780113
Molar Refractivity
53.1565
Polarizability
19.395449
Polar Surface Area
87.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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