Molecule

ID:23843

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)5-3-7-6(10-4-5)1-2-9-7/h1-4,9H,(H,11,12)
InChIKey
QLGJLBPWOCDQQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1)[nH]cc2
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6717274
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8645473
LogD (pH = 7.4)
-2.38904
Log P
0.42932224
Molar Refractivity
41.8718
Polarizability
16.97787
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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