Molecule
ID:61694
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-8-4-5-9-7-3-1-2-6-10(7)8/h1-6H
InChIKey
NYJWYCAHJRGKMI-UHFFFAOYSA-N
Canonic Smiles
O=c1ccnc2n1cccc2
Isomeric Smiles
n12c(nccc1=O)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.53805304
LogD (pH = 7.4)
0.5380661
Log P
0.53806627
Molar Refractivity
42.9291
Polarizability
15.221265
Polar Surface Area
32.67
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
No Data Available
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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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