Molecule
ID:61488
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-8-6-2-1-4-9-7(6)3-5-10-8/h1-5H,(H,10,11)
InChIKey
WTYLPQUOPMMOQW-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ccc2c1cccn2
Isomeric Smiles
c1ccc2c(n1)cc[nH]c2=O
Calculated Properties
JChem
Acid pKa
12.266759
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.33706123
LogD (pH = 7.4)
0.34017327
Log P
0.3402184
Molar Refractivity
40.8318
Polarizability
15.054938
Polar Surface Area
41.99
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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