Molecule

ID:45087

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)
InChIKey
BUAVPRGEIAVFBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1NCCc2c1cccc2
Isomeric Smiles
C1(CC(=O)O)c2c(CCN1)cccc2
Calculated Properties
JChem
Acid pKa
3.7456224
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1304399
LogD (pH = 7.4)
-1.1283654
Log P
-1.1259725
Molar Refractivity
53.0698
Polarizability
20.76055
Polar Surface Area
49.33
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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