Molecule
ID:114311
General Information
Molecular Formula
C₁₀H₈N₂O
Molecular Mass
172.18332
Exact Mass
172.06366289
Charge
0
InChI
InChI=1S/C10H8N2O/c13-10-6-9(11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKey
OATNBMJACLEOTB-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc(c1)c1ccccc1
Isomeric Smiles
c1c(ncnc1O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.237793
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3737
LogD (pH = 7.4)
2.373697
Log P
2.3737032
Molar Refractivity
49.7809
Polarizability
20.120792
Polar Surface Area
46.01
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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