Molecule

ID:50589

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-6-3-7(4-9)8(11-2)10-5-6/h3,5H,1-2H3
InChIKey
CZKDMJBSPOUACB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C)cnc1OC
Isomeric Smiles
c1(cnc(c(c1)C#N)OC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5618762
LogD (pH = 7.4)
1.5618773
Log P
1.5618773
Molar Refractivity
41.4406
Polarizability
15.552688
Polar Surface Area
45.91
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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