Molecule
ID:53825
General Information
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2,9H2,1H3
InChIKey
VKVSFDPQJVUTAM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cncc(c1)N
Isomeric Smiles
c1(cncc(c1)C(=O)OCC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2812229
LogD (pH = 7.4)
0.2868599
Log P
0.28693235
Molar Refractivity
45.3754
Polarizability
16.856234
Polar Surface Area
65.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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