Molecule
ID:91381
General Information
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c16-14(17)12-8-9-15(12)13(11-6-7-11)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,16,17)
InChIKey
IGZBEONIJJAHDG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN1C(c1ccccc1)C1CC1
Isomeric Smiles
N1(C(C(=O)O)CC1)C(c1ccccc1)C1CC1
Calculated Properties
JChem
Acid pKa
1.7041072
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39688933
LogD (pH = 7.4)
-0.39789927
Log P
-0.39687935
Molar Refractivity
64.9392
Polarizability
25.634716
Polar Surface Area
40.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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