Molecule

ID:58445

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₆
Molecular Mass
241.15768
Exact Mass
241.03348496
Charge
0
InChI
InChI=1S/C8H7N3O6/c9-4-3-5-8(17-2-1-16-5)7(11(14)15)6(4)10(12)13/h3H,1-2,9H2
InChIKey
APMGBMZNHJWKGN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c2OCCOc2cc(c1[N+](=O)[O-])N
Isomeric Smiles
c1(c2c(cc(c1[N+](=O)[O-])N)OCCO2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.088925
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.1874207
LogD (pH = 7.4)
1.1874207
Log P
1.1874207
Molar Refractivity
56.3652
Polarizability
19.862514
Polar Surface Area
136.12
Rotatable Bonds
2
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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