Molecule
ID:58224
General Information
Molecular Formula
C₈H₆N₄O₂
Molecular Mass
190.15884
Exact Mass
190.04907545
Charge
0
InChI
InChI=1S/C8H6N4O2/c13-12(14)8-4-2-1-3-7(8)11-6-9-5-10-11/h1-6H
InChIKey
VRTXNVSANZBXNW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1n1cncn1
Isomeric Smiles
[N+](=O)(c1c(n2ncnc2)cccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3124354
LogD (pH = 7.4)
1.3125277
Log P
1.3125288
Molar Refractivity
50.9185
Polarizability
18.429773
Polar Surface Area
76.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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