Molecule

ID:13070

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)
InChIKey
YTRNSQPXEDGWMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)(C1CCCCC1)O
Isomeric Smiles
c1cccc(c1)C(C(=O)O)(O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
4.027028
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6025267
LogD (pH = 7.4)
-0.057286497
Log P
3.0860767
Molar Refractivity
64.4135
Polarizability
25.455631
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation