Molecule

ID:69125

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O₅
Molecular Mass
199.121
Exact Mass
199.02292028
Charge
0
InChI
InChI=1S/C6H5N3O5/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H,7H2
InChIKey
YLACRFYIUQZNIV-UHFFFAOYSA-N
Canonic Smiles
NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
NOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.722641
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1746091
LogD (pH = 7.4)
1.1753813
Log P
1.1753912
Molar Refractivity
44.7496
Polarizability
16.515581
Polar Surface Area
121.53
Rotatable Bonds
3
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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