Molecule

ID:91164

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-7-8(5-6-10)3-2-4-9(7)11(12)13/h2-4H,5H2,1H3
InChIKey
CFNZYZHZLNOYFQ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1C)[N+](=O)[O-]
Isomeric Smiles
N#CCc1c(c(ccc1)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
12.432964
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1223485
LogD (pH = 7.4)
2.1223445
Log P
2.1223485
Molar Refractivity
47.7066
Polarizability
17.499645
Polar Surface Area
66.93
Rotatable Bonds
2
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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