Molecule

ID:15224

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c16-14(17)9-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1,3,5,7H,2,4,6,8-9H2,(H,16,17)
InChIKey
NDLUYNBMLNNIRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c2ccccc2c2c1CCCC2
Isomeric Smiles
n1(c2c(c3c1CCCC3)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.551111
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9959697
LogD (pH = 7.4)
0.2228127
Log P
2.990015
Molar Refractivity
65.6395
Polarizability
26.206444
Polar Surface Area
42.23
Rotatable Bonds
2
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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