Molecule

ID:50078

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c13-8(14)4-7-11-9(12-15-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,13,14)
InChIKey
AEJYPNVKRGADJK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1onc(n1)c1cccnc1
Isomeric Smiles
n1c(noc1CC(=O)O)c1cnccc1
Calculated Properties
JChem
Acid pKa
3.2161427
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6811781
LogD (pH = 7.4)
-2.2939808
Log P
0.33679265
Molar Refractivity
60.7131
Polarizability
19.10703
Polar Surface Area
89.11
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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