Molecule

ID:51166

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c9-4-3-6-1-2-7(8(11)12)10-5-6/h1-2,5H,3H2,(H,11,12)
InChIKey
XOFXAOWIVZWNIB-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(nc1)C(=O)O
Isomeric Smiles
n1c(C(=O)O)ccc(c1)CC#N
Calculated Properties
JChem
Acid pKa
0.9799863
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2935122
LogD (pH = 7.4)
-2.7299204
Log P
-0.8273357
Molar Refractivity
41.0722
Polarizability
15.341726
Polar Surface Area
73.98
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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