Molecule

ID:43511

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₃
Molecular Mass
179.1329
Exact Mass
179.03309104
Charge
0
InChI
InChI=1S/C7H5N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h1-3H,(H2,8,9,11)
InChIKey
XGSFRTHYHRTUCC-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH][nH]c2c1cc(cc2)[N+](=O)[O-]
Isomeric Smiles
c1(ccc2c(c1)c(=O)[nH][nH]2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.303171
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5421572
LogD (pH = 7.4)
1.4926671
Log P
1.5428276
Molar Refractivity
45.0795
Polarizability
15.587794
Polar Surface Area
84.27
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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