Molecule

ID:69794

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,9-10H2,1H3
InChIKey
BLJHLOLVEXWHFS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1N)N
Isomeric Smiles
C(=O)(c1c(c(ccc1)N)N)OC
Calculated Properties
JChem
Acid pKa
19.10231
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9677306
LogD (pH = 7.4)
0.9688565
Log P
0.9688709
Molar Refractivity
47.4841
Polarizability
17.045818
Polar Surface Area
78.34
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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