Molecule

ID:120805

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
InChIKey
LYKVXQYFBOHUKK-UHFFFAOYSA-N
Canonic Smiles
Oc1n[nH]c(n1)c1ccccc1C(=O)O
Isomeric Smiles
n1c([nH]nc1O)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.195414
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.63314587
LogD (pH = 7.4)
-1.798818
Log P
1.648484
Molar Refractivity
63.2042
Polarizability
19.528711
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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