Molecule

ID:50079

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c13-8(14)5-7-11-9(12-15-7)6-3-1-2-4-10-6/h1-4H,5H2,(H,13,14)
InChIKey
NBRKUXPVMUVSMM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1onc(n1)c1ccccn1
Isomeric Smiles
n1c(noc1CC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.9380772
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.22432742
LogD (pH = 7.4)
-1.8754846
Log P
1.3453012
Molar Refractivity
60.3411
Polarizability
19.11463
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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