Molecule

ID:59233

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c10-4-6-3-7(9-8-6)5-1-2-5/h3-5H,1-2H2,(H,8,9)
InChIKey
OCFFEKPDYIAVOV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]nc(c1)C1CC1
Isomeric Smiles
[nH]1c(cc(n1)C1CC1)C=O
Calculated Properties
JChem
Acid pKa
10.133632
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.82099736
LogD (pH = 7.4)
0.8203169
Log P
0.82109964
Molar Refractivity
38.1976
Polarizability
13.772148
Polar Surface Area
45.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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