Molecule

ID:60935

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-3-13-8-11(9(2)14)10-6-4-5-7-12(10)13/h4-8H,3H2,1-2H3
InChIKey
NLPARJNLWJDXMB-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c2c1cccc2)C(=O)C
Isomeric Smiles
c1(cn(c2c1cccc2)CC)C(=O)C
Calculated Properties
JChem
Acid pKa
15.723849
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2101393
LogD (pH = 7.4)
2.2101393
Log P
2.2101393
Molar Refractivity
57.1926
Polarizability
22.929876
Polar Surface Area
22.0
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
References
Bioactivity
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