Molecule

ID:42662

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c14-12(8-13(15)16)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12H,8,14H2,(H,15,16)
InChIKey
BIOQBKBTOAMMDG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccc2c1cccc2)N
Isomeric Smiles
C(C(c1c2c(ccc1)cccc2)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1925483
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.41636732
LogD (pH = 7.4)
-0.4003113
Log P
-0.40004343
Molar Refractivity
61.4358
Polarizability
25.418276
Polar Surface Area
63.32
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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