Molecule
ID:35110
General Information
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)
InChIKey
LNMAXZZQNSPQSR-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/C(=O)Nc2c1cccc2
Isomeric Smiles
C\1(=N\O)/C(=O)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
6.083987
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8609144
LogD (pH = 7.4)
-0.3391698
Log P
0.96102333
Molar Refractivity
44.2967
Polarizability
15.907499
Polar Surface Area
61.69
Rotatable Bonds
0
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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