Molecule

ID:30180

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)
InChIKey
KGASOPILNXWTPW-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c(c1C)C(=O)O)c1ccccc1
Isomeric Smiles
c1(c(cn(c1C)CC)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3369186
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.99021935
LogD (pH = 7.4)
-0.28003213
Log P
3.1379836
Molar Refractivity
68.0042
Polarizability
26.695776
Polar Surface Area
42.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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