Molecule

ID:42741

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3,(H2,9,10)
InChIKey
KIAGEDYOPMHRRB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccnc1N
Isomeric Smiles
c1(C(=O)OCC)c(nccc1)N
Calculated Properties
JChem
Acid pKa
18.890318
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3713478
LogD (pH = 7.4)
1.5289243
Log P
1.5313898
Molar Refractivity
45.6889
Polarizability
16.856712
Polar Surface Area
65.21
Rotatable Bonds
3
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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