Molecule

ID:58252

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-4-5-11-8(3)9(6-12)7(2)10-11/h4,6H,1,5H2,2-3H3
InChIKey
ADAFMKMRZDCHLP-UHFFFAOYSA-N
Canonic Smiles
C=CCn1nc(c(c1C)C=O)C
Isomeric Smiles
c1(c(n(nc1C)CC=C)C)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1751685
LogD (pH = 7.4)
1.1757817
Log P
1.1757895
Molar Refractivity
60.4493
Polarizability
17.84267
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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