Molecule

ID:44323

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃
Molecular Mass
183.16466
Exact Mass
183.06439116
Charge
0
InChI
InChI=1S/C7H9N3O3/c1-2-13-7(11)6(9-12)10-4-3-8-5-10/h3-5,12H,2H2,1H3/b9-6+
InChIKey
PKCGPWVDIRYRLZ-RMKNXTFCSA-N
Canonic Smiles
CCOC(=O)/C(=N\O)/n1cncc1
Isomeric Smiles
C(=N\O)(/n1cncc1)\C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.640838
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5497628
LogD (pH = 7.4)
-1.0155466
Log P
-0.5645312
Molar Refractivity
43.713
Polarizability
16.810642
Polar Surface Area
76.71
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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