Molecule

ID:12721

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKey
OJKIUURDWZWFAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)n1c(C)ccc1C
Isomeric Smiles
c1cc(n(c1C)c1ccc(cc1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.8966384
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5220513
LogD (pH = 7.4)
-0.25509033
Log P
2.2217
Molar Refractivity
77.4174
Polarizability
26.028399
Polar Surface Area
42.23
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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