Molecule

ID:87305

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-14-9-7(3-5-11)8(4-6-12-9)10(13)15-2/h4,6H,3H2,1-2H3
InChIKey
YZYRLZZIWWYORV-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(OC)nccc1C(=O)OC
Isomeric Smiles
n1c(c(c(cc1)C(=O)OC)CC#N)OC
Calculated Properties
JChem
Acid pKa
10.758169
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.89151233
LogD (pH = 7.4)
0.8913433
Log P
0.8915338
Molar Refractivity
52.99
Polarizability
19.958355
Polar Surface Area
72.21
Rotatable Bonds
4
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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