Molecule

ID:56033

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₃
Molecular Mass
234.29092
Exact Mass
234.12559444
Charge
0
InChI
InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKey
XJHBTHNAMOUNRQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(C)(C)C)CCC(=O)O
Isomeric Smiles
C(=O)(c1ccc(C(C)(C)C)cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8448532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2419243
LogD (pH = 7.4)
-0.34039602
Log P
2.9008124
Molar Refractivity
66.02
Polarizability
25.543049
Polar Surface Area
54.37
Rotatable Bonds
5
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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