Molecule

ID:84837

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₃O₅
Molecular Mass
245.2325
Exact Mass
245.1011706
Charge
0
InChI
InChI=1S/C9H9N3O2.3H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;;;/h3-5H,1-2H3;3*1H2
InChIKey
GWTXTYBTWNOIIJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2=NC(N=c2c1)(C)C.O.O.O
Isomeric Smiles
[N+](=O)(c1cc2=NC(C)(C)N=c2cc1)[O-].O.O.O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5444982
LogD (pH = 7.4)
1.5541799
Log P
1.5543047
Molar Refractivity
54.0098
Polarizability
18.766224
Polar Surface Area
70.54
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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