Molecule

ID:2733

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
InChIKey
RHXSYTACTOMVLJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2c([nH]1)cccc2
Isomeric Smiles
OC(=O)c1[nH]c2ccccc2n1
Calculated Properties
JChem
Acid pKa
1.8267356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9660924
LogD (pH = 7.4)
-2.1426396
Log P
0.76691747
Molar Refractivity
41.7019
Polarizability
16.984896
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.3
LOG S
-1.72
Solubility (Water)
3.12e+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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