Molecule

ID:92025

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₃
Molecular Mass
164.11826
Exact Mass
164.022192
Charge
0
InChI
InChI=1S/C7H4N2O3/c8-4-5-1-6(9(11)12)3-7(10)2-5/h1-3,10H
InChIKey
QGVJKELIWFBDSC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(O)cc(c1)[N+](=O)[O-]
Isomeric Smiles
N#Cc1cc(cc(c1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
6.799811
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4446934
LogD (pH = 7.4)
0.7823606
Log P
1.4657608
Molar Refractivity
40.081
Polarizability
14.72402
Polar Surface Area
87.16
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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