Molecule

ID:46104

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₃
Molecular Mass
195.17536
Exact Mass
195.06439116
Charge
0
InChI
InChI=1S/C8H9N3O3/c12-11(13)6-1-2-8(10-3-6)14-7-4-9-5-7/h1-3,7,9H,4-5H2
InChIKey
QTSLAQHZNYRVPX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1)OC1CNC1
Isomeric Smiles
[N+](=O)(c1cnc(OC2CNC2)cc1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.109704
LogD (pH = 7.4)
-0.42057502
Log P
0.6561825
Molar Refractivity
48.4281
Polarizability
18.381311
Polar Surface Area
79.97
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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