Molecule

ID:84797

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO
Molecular Mass
163.21632
Exact Mass
163.09971404
Charge
0
InChI
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
InChIKey
MODKMHXGCGKTLE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCc1ccccc1
Isomeric Smiles
O=C(NCCc1ccccc1)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.21
LogD (pH = 5.5)
1.21
Log P
1.21
Rotatable Bonds
3
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
16.21
Polar Surface Area
29.10
Polarizability
18.64
Molar Refractivity
48.73
LOG S
-1.48
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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