Molecule

ID:85149

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O₂
Molecular Mass
206.24106
Exact Mass
206.1055277
Charge
0
InChI
InChI=1S/C11H14N2O2/c1-11(2,9-12-14)13(15)8-10-6-4-3-5-7-10/h3-9,14H,1-2H3
InChIKey
ILQZGEKYGSPTGA-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(/[N+](=C/c1ccccc1)/[O-])(C)C
Isomeric Smiles
[N+](=C\c1ccccc1)(/C(/C=N/O)(C)C)\[O-]
Calculated Properties
JChem
Acid pKa
7.836059
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9333634
LogD (pH = 7.4)
1.8005714
Log P
1.935703
Molar Refractivity
61.241
Polarizability
22.228476
Polar Surface Area
61.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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