Molecule

ID:14516

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)
InChIKey
BBBICQPTZBHLBM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)cccc2
Isomeric Smiles
c12c(ncn(c1=O)CC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.3695085
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8648717
LogD (pH = 7.4)
-3.021441
Log P
-0.022351922
Molar Refractivity
53.8807
Polarizability
19.255661
Polar Surface Area
69.97
Rotatable Bonds
2
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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