Molecule

ID:34047

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c1-7(2)12-9-8(6-10)4-3-5-11-9/h3-5,7H,1-2H3
InChIKey
RHUSGPQNEMZNJX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1OC(C)C
Isomeric Smiles
c1(c(C#N)cccn1)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8218385
LogD (pH = 7.4)
1.8218389
Log P
1.8218389
Molar Refractivity
45.5668
Polarizability
17.467485
Polar Surface Area
45.91
Rotatable Bonds
2
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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