Molecule

ID:80698

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8,14H,9H2
InChIKey
ZAKRVFYNLKKPOF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)Oc1ccccc1
Isomeric Smiles
n1c(ccc(c1)CO)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
14.683728
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0829244
LogD (pH = 7.4)
2.0829678
Log P
2.0829682
Molar Refractivity
57.2713
Polarizability
22.214172
Polar Surface Area
42.35
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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