Molecule

ID:61567

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₂
Molecular Mass
241.2851
Exact Mass
241.11027873
Charge
0
InChI
InChI=1S/C15H15NO2/c17-15(18)14-9-12-7-4-8-13(12)16(14)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,17,18)
InChIKey
OTBPAULHOBIMNN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(n1Cc1ccccc1)CCC2
Isomeric Smiles
n1(c(cc2c1CCC2)C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.4235375
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2855928
LogD (pH = 7.4)
-0.046202596
Log P
3.3506424
Molar Refractivity
70.3725
Polarizability
26.356878
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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