Molecule

ID:10117

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3
InChIKey
IDJGRXQMAHESOD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)cc([nH]2)C
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
15.623404
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2115533
LogD (pH = 7.4)
2.2115533
Log P
2.2115533
Molar Refractivity
49.6189
Polarizability
19.148575
Polar Surface Area
61.61
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
No Data Available
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Molecule Details
References
Bioactivity
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