Molecule

ID:117897

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h4-7H,2-3,8H2,1H3
InChIKey
ASFIDVOMDQBCNP-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)N=C=O
Isomeric Smiles
C(=Nc1ccc(cc1)OCCCC)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.049029
LogD (pH = 7.4)
3.049029
Log P
3.049029
Molar Refractivity
55.4668
Polarizability
20.675186
Polar Surface Area
38.66
Rotatable Bonds
5
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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