Molecule

ID:53770

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-6H,1H3
InChIKey
PXBQSCHRKSBGKV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)ccn2C
Isomeric Smiles
[N+](=O)(c1cc2c(n(cc2)C)cc1)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2356682
LogD (pH = 7.4)
2.2356682
Log P
2.2356682
Molar Refractivity
48.3617
Polarizability
19.147163
Polar Surface Area
48.07
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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