Molecule

ID:4560

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃
Molecular Mass
183.16466
Exact Mass
183.06439116
Charge
0
InChI
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)
InChIKey
HRRHGLKNOJHIGY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1O)N
Isomeric Smiles
CCOC(=O)c1cnc(N)nc1O
Calculated Properties
JChem
LogD (pH = 7.4)
1.20
LogD (pH = 5.5)
1.20
Log P
1.20
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
10.50
Polar Surface Area
98.33
Polarizability
17.33
Molar Refractivity
46.44
LOG S
-1.45
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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