Molecule

ID:115424

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-8H,1H3,(H,14,15)/b7-6+
InChIKey
YEDWQKRESZUTAZ-VOTSOKGWSA-N
Canonic Smiles
OC(=O)/C=C/c1cn(c2c1cccc2)C
Isomeric Smiles
n1(cc(c2c1cccc2)/C=C/C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.8980503
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7601553
LogD (pH = 7.4)
-0.0058287396
Log P
2.4585242
Molar Refractivity
59.0431
Polarizability
23.170528
Polar Surface Area
42.23
Rotatable Bonds
2
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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