Molecule

ID:119090

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆O₃
Molecular Mass
232.27504
Exact Mass
232.10994437
Charge
0
InChI
InChI=1S/C14H16O3/c15-12-7-6-11(13(9-12)14(16)17)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,16,17)/t11-,13+/m1/s1
InChIKey
RPYASTUWLRHTAX-YPMHNXCESA-N
Canonic Smiles
O=C1CC[C@@H]([C@H](C1)C(=O)O)Cc1ccccc1
Isomeric Smiles
[C@@H]1(C(=O)O)[C@@H](Cc2ccccc2)CCC(=O)C1
Calculated Properties
JChem
Acid pKa
4.499354
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5356338
LogD (pH = 7.4)
-0.23317304
Log P
2.5763304
Molar Refractivity
63.7319
Polarizability
24.916807
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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