Molecule

ID:56279

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-7(5-9)11-8-3-2-4-10-6-8/h2-4,6-7H,5,9H2,1H3
InChIKey
LYGNMSMUTCMNQF-UHFFFAOYSA-N
Canonic Smiles
NCC(Oc1cccnc1)C
Isomeric Smiles
c1c(cncc1)OC(CN)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.8184686
LogD (pH = 7.4)
-1.6808163
Log P
0.21749334
Molar Refractivity
42.7329
Polarizability
17.156088
Polar Surface Area
48.14
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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