Molecule

ID:57560

General Information
Structure
Molecular Formula
C₇H₈N₂O
Molecular Mass
136.15122
Exact Mass
136.06366289
Charge
0
InChI
InChI=1S/C7H8N2O/c1-2-3-9-5-7(6-10)4-8-9/h2,4-6H,1,3H2
InChIKey
LIMBCPYABYDBSX-UHFFFAOYSA-N
Canonic Smiles
C=CCn1ncc(c1)C=O
Isomeric Smiles
n1n(cc(c1)C=O)CC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8448391
LogD (pH = 7.4)
0.8448578
Log P
0.84485805
Molar Refractivity
50.7081
Polarizability
14.321746
Polar Surface Area
34.89
Rotatable Bonds
3
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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