Molecule

ID:10894

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-2-12-9-6-4-3-5-8(9)7-10(12)11(13)14/h2,7H,1,3-6H2,(H,13,14)
InChIKey
IWDLLWMCEOXYHA-UHFFFAOYSA-N
Canonic Smiles
C=Cn1c(cc2c1CCCC2)C(=O)O
Isomeric Smiles
n1(c(cc2c1CCCC2)C(=O)O)C=C
Calculated Properties
JChem
Acid pKa
3.6033576
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.68329334
LogD (pH = 7.4)
-0.76645267
Log P
2.5754123
Molar Refractivity
54.0531
Polarizability
20.36408
Polar Surface Area
42.23
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
No Data Available
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Molecule Details
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References
Bioactivity
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