Molecule

ID:73432

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₃
Molecular Mass
179.1329
Exact Mass
179.03309104
Charge
0
InChI
InChI=1S/C7H5N3O3/c11-7-4-2-1-3-5(10(12)13)6(4)8-9-7/h1-3H,(H2,8,9,11)
InChIKey
DIMKMDUVYPSCLV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc2c1[nH][nH]c2=O
Isomeric Smiles
[N+](=O)(c1c2c(ccc1)c(=O)[nH][nH]2)[O-]
Calculated Properties
JChem
Acid pKa
6.4245553
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4949436
LogD (pH = 7.4)
0.59238434
Log P
1.5428276
Molar Refractivity
46.0837
Polarizability
15.590568
Polar Surface Area
86.95
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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