Molecule

ID:22449

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₂
Molecular Mass
180.16402
Exact Mass
180.06472552
Charge
0
InChI
InChI=1S/C7H8N4O2/c1-6-9-7(11(12)13)5-10(6)4-2-3-8/h5H,2,4H2,1H3
InChIKey
DXHSGLFIHQQUIN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn(c(n1)C)CCC#N
Isomeric Smiles
c1(nc(n(c1)CCC#N)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.50890243
LogD (pH = 7.4)
0.5089032
Log P
0.5089032
Molar Refractivity
44.7475
Polarizability
16.282286
Polar Surface Area
84.75
Rotatable Bonds
3
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
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References
Bioactivity
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