Molecule

ID:16406

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c12-5-7(11(15)16)9-6-3-1-2-4-8(6)13-10(9)14/h1-4,7,9H,(H,13,14)(H,15,16)
InChIKey
DQGDHSNPSSYJGU-UHFFFAOYSA-N
Canonic Smiles
N#CC(C1C(=O)Nc2c1cccc2)C(=O)O
Isomeric Smiles
C1(c2c(NC1=O)cccc2)C(C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.3148377
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6367738
LogD (pH = 7.4)
-2.8909254
Log P
0.5319911
Molar Refractivity
55.6968
Polarizability
20.434408
Polar Surface Area
90.19
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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