Molecule

ID:6392

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
InChIKey
ZROILLPDIUNLSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1)c1ccccc1
Isomeric Smiles
OC(=O)c1cnn(c1)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4158921
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3582404
LogD (pH = 7.4)
-1.6828728
Log P
1.7166473
Molar Refractivity
51.6759
Polarizability
19.736708
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.3
LOG S
-2.06
Solubility (Water)
1.63e+00 g/l
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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