Molecule

ID:74129

General Information
Structure
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-8(2)10-6-4-5-7-11(10)12-9(3)13/h4-8H,1-3H3,(H,12,13)
InChIKey
PTHQJQDKJOVFRD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1C(C)C
Isomeric Smiles
N(c1c(cccc1)C(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.392573
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4559653
LogD (pH = 7.4)
2.4559653
Log P
2.4559653
Molar Refractivity
55.1118
Polarizability
20.65986
Polar Surface Area
29.1
Rotatable Bonds
2
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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