Molecule

ID:17349

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c13-2-1-6-3-10-8-7(9(14)15)4-11-12(8)5-6/h3-5,13H,1-2H2,(H,14,15)
InChIKey
ZHSNJCKEJWLPRA-UHFFFAOYSA-N
Canonic Smiles
OCCc1cnc2n(c1)ncc2C(=O)O
Isomeric Smiles
c12n(cc(cn2)CCO)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.469203
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.190828
LogD (pH = 7.4)
-3.5529087
Log P
-0.16813304
Molar Refractivity
62.6007
Polarizability
19.073183
Polar Surface Area
87.72
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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