Molecule
ID:64933
General Information
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-7-6-2-1-4-9(6)5-3-8-7/h1-5H,(H,8,10)
InChIKey
LFASPBCAVCUZES-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ccn2c1ccc2
Isomeric Smiles
[nH]1ccn2c(c1=O)ccc2
Calculated Properties
JChem
Acid pKa
12.394308
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.4578633
LogD (pH = 7.4)
0.45785946
Log P
0.45786336
Molar Refractivity
36.9747
Polarizability
13.666174
Polar Surface Area
34.03
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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