Molecule

ID:73620

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₄
Molecular Mass
180.11766
Exact Mass
180.01710662
Charge
0
InChI
InChI=1S/C7H4N2O4/c8-3-4-6(10)2-1-5(7(4)11)9(12)13/h1-2,10-11H
InChIKey
UJRWAOVXKTVXBQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)ccc(c1O)[N+](=O)[O-]
Isomeric Smiles
N#Cc1c(c(ccc1O)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
5.1943326
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6671497
LogD (pH = 7.4)
-1.4747169
Log P
1.1621956
Molar Refractivity
43.0661
Polarizability
15.415221
Polar Surface Area
110.07
Rotatable Bonds
1
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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