Molecule

ID:36881

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂
Molecular Mass
190.1986
Exact Mass
190.07422757
Charge
0
InChI
InChI=1S/C10H10N2O2/c1-14-9-4-2-3-8(7-9)12-10(13)5-6-11/h2-4,7H,5H2,1H3,(H,12,13)
InChIKey
HUCXLSDKVSJQEW-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1cccc(c1)OC
Isomeric Smiles
COc1cccc(c1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.050884
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0033402
LogD (pH = 7.4)
0.9938755
Log P
1.0034622
Molar Refractivity
52.7076
Polarizability
19.425594
Polar Surface Area
62.12
Rotatable Bonds
3
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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