Molecule

ID:90025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c1-15-13-6-9-8-4-2-3-5-11(8)16-12(9)7-10(13)14/h2-7H,14H2,1H3
InChIKey
SGQVWNYSHWQNOS-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1N)oc1c2cccc1
Isomeric Smiles
o1c2c(cccc2)c2c1cc(c(c2)OC)N
Calculated Properties
JChem
Acid pKa
19.091259
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1643667
LogD (pH = 7.4)
2.1646464
Log P
2.16465
Molar Refractivity
62.3904
Polarizability
25.947712
Polar Surface Area
48.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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