Molecule
ID:61747
General Information
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-8-2-4-10-7-1-3-9-5-6(7)8/h1-5H,(H,10,11)
InChIKey
WFLDCLHOLPDVCP-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c2c1cncc2
Isomeric Smiles
c12c(=O)cc[nH]c1ccnc2
Calculated Properties
JChem
Acid pKa
10.193602
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.60391825
LogD (pH = 7.4)
0.7295384
Log P
0.73225754
Molar Refractivity
42.8618
Polarizability
15.174098
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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