Molecule

ID:58783

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-2-3-8-14-11-7-5-4-6-10(11)12(15)9-13(14)16/h4-7H,2-3,8-9H2,1H3
InChIKey
VBGFLYWUTPWXPK-UHFFFAOYSA-N
Canonic Smiles
CCCCN1C(=O)CC(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)CC(=O)N2CCCC
Calculated Properties
JChem
Acid pKa
7.314795
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.065545
LogD (pH = 7.4)
1.7267699
Log P
2.0721428
Molar Refractivity
62.0137
Polarizability
23.735928
Polar Surface Area
37.38
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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