Molecule

ID:17188

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-10-7(8(11)12)4-6(9-10)5-2-3-5/h4-5H,2-3H2,1H3,(H,11,12)
InChIKey
WAVQQDWWBUEGMB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nn1C)C1CC1
Isomeric Smiles
c1(C2CC2)cc(n(n1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3037875
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.313301
LogD (pH = 7.4)
-2.5406613
Log P
0.8898563
Molar Refractivity
54.0858
Polarizability
16.013493
Polar Surface Area
55.12
Rotatable Bonds
2
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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