Molecule

ID:275707

General Information
Structure
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H2,13,14)
InChIKey
LFLSFZJSZZIQOC-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)CCC(=O)N)C
Isomeric Smiles
C(=O)(N)CCc1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
16.848677
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4936292
LogD (pH = 7.4)
2.4936292
Log P
2.4936292
Molar Refractivity
57.9796
Polarizability
22.51521
Polar Surface Area
43.09
Rotatable Bonds
4
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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