Molecule

ID:2476

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKey
GOLXRNDWAUTYKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c[nH]c2c1cccc2
Isomeric Smiles
C(=O)(O)CCc1c[nH]c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-0.40
LogD (pH = 5.5)
1.38
Log P
2.15
Rotatable Bonds
3
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.80
Polar Surface Area
53.09
Polarizability
20.00
Molar Refractivity
53.05
LOG S
-2.19
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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