Molecule

ID:10169

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,8,12H,5-7H2,(H,13,14)
InChIKey
RTQBHGZHDQGEOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1CNc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(CN2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6014106
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4867087
LogD (pH = 7.4)
-1.1959802
Log P
0.8270861
Molar Refractivity
54.9004
Polarizability
20.457733
Polar Surface Area
49.33
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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