Molecule

ID:27554

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-10(16)12-7-4-8-13(9-12)15-14(17)11-5-2-3-6-11/h4,7-9,11H,2-3,5-6H2,1H3,(H,15,17)
InChIKey
BVNNWIRVMLGTIF-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1cccc(c1)C(=O)C
Isomeric Smiles
C(=O)(Nc1cc(C(=O)C)ccc1)C1CCCC1
Calculated Properties
JChem
Acid pKa
13.722707
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4375372
LogD (pH = 7.4)
2.437537
Log P
2.4375372
Molar Refractivity
67.925
Polarizability
25.576996
Polar Surface Area
46.17
Rotatable Bonds
3
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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