Molecule

ID:16460

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-3-9-4-7(5-10)6(2)8-9/h3-5H,1H2,2H3
InChIKey
MGWNBNOCZFGASD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1C)C=C
Isomeric Smiles
c1(c(nn(c1)C=C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7495506
LogD (pH = 7.4)
0.7496515
Log P
0.7496528
Molar Refractivity
49.8291
Polarizability
14.316517
Polar Surface Area
34.89
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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