Molecule

ID:24742

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H,(H,13,14)
InChIKey
XOEKYPIBVOGCDG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1cccn1
Isomeric Smiles
n1(nccc1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.5987797
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76460654
LogD (pH = 7.4)
-1.0112227
Log P
1.7166473
Molar Refractivity
51.6759
Polarizability
19.730284
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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