Molecule

ID:115637

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-2-8(6-10-3-1)9-7-11-4-5-12-9/h1-3,6,9,11H,4-5,7H2
InChIKey
PPUJWYHBVHJUKY-UHFFFAOYSA-N
Canonic Smiles
C1COC(CN1)c1cccnc1
Isomeric Smiles
c1(C2OCCNC2)cnccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2327847
LogD (pH = 7.4)
-0.50241303
Log P
0.15518884
Molar Refractivity
45.8938
Polarizability
18.277193
Polar Surface Area
34.15
Rotatable Bonds
1
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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