Molecule

ID:23827

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)(H,11,12)
InChIKey
HPPPHDPVSYYWCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc2c1cc[nH]2
Isomeric Smiles
c1cnc2c(c1C(=O)O)cc[nH]2
Calculated Properties
JChem
Acid pKa
3.5939395
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0515789
LogD (pH = 7.4)
-2.4760737
Log P
0.734058
Molar Refractivity
42.1964
Polarizability
16.322628
Polar Surface Area
65.98
Rotatable Bonds
1
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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