Molecule

ID:81048

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c15-13-9-5-4-6-11(13)10-14(16)12-7-2-1-3-8-12/h1-10,15H
InChIKey
ORXOGPXBVINWDG-UHFFFAOYSA-N
Canonic Smiles
[O-]/[N+](=C\c1ccccc1O)/c1ccccc1
Isomeric Smiles
[N+](=C\c1c(cccc1)O)(/c1ccccc1)\[O-]
Calculated Properties
JChem
Acid pKa
8.650594
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9593472
LogD (pH = 7.4)
2.9361482
Log P
2.9597192
Molar Refractivity
73.2121
Polarizability
23.612686
Polar Surface Area
48.98
Rotatable Bonds
2
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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