Molecule
ID:64586
General Information
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)7-4-6-2-1-3-10(6)5-9-7/h1-5H,(H,11,12)
InChIKey
OAZGQWMFODAEEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncn2c(c1)ccc2
Isomeric Smiles
c1(ncn2c(c1)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
0.4753241
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6365569
LogD (pH = 7.4)
-2.9466398
Log P
0.4548389
Molar Refractivity
43.2209
Polarizability
16.308071
Polar Surface Area
54.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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