Molecule

ID:88065

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₅
Molecular Mass
211.1317
Exact Mass
211.02292028
Charge
0
InChI
InChI=1S/C7H5N3O5/c11-8-4-5-1-2-6(9(12)13)3-7(5)10(14)15/h1-4,11H
InChIKey
YVCGJBIQVLGPRJ-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])/C=N/O)[O-]
Calculated Properties
JChem
Acid pKa
6.660468
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5462933
LogD (pH = 7.4)
0.77288663
Log P
1.5751963
Molar Refractivity
51.1131
Polarizability
17.571423
Polar Surface Area
124.23
Rotatable Bonds
3
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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