Molecule

ID:50908

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-2-11-5-8(6-12)9(10-11)7-3-4-7/h5-7H,2-4H2,1H3
InChIKey
SRBJGELFBYXQIZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1C1CC1)CC
Isomeric Smiles
c1(c(nn(c1)CC)C1CC1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3814689
LogD (pH = 7.4)
1.3815812
Log P
1.3815826
Molar Refractivity
58.2847
Polarizability
17.361292
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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