Molecule

ID:43026

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈O₃
Molecular Mass
258.31232
Exact Mass
258.12559444
Charge
0
InChI
InChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)
InChIKey
NTBMZRJTZGTJRB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)C1CC(=C(CC1C(=O)O)C)C
Isomeric Smiles
C1(C(CC(=C(C1)C)C)C(=O)O)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.356794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.820357
LogD (pH = 7.4)
0.07101342
Log P
2.991941
Molar Refractivity
73.5835
Polarizability
28.333944
Polar Surface Area
54.37
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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