Molecule

ID:34127

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆O₃
Molecular Mass
244.28574
Exact Mass
244.10994437
Charge
0
InChI
InChI=1S/C15H16O3/c16-14(17)13-6-4-12(5-7-13)8-11-15(18)9-2-1-3-10-15/h4-7,18H,1-3,9-10H2,(H,16,17)
InChIKey
UFCRRRKBNHINRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)C#CC1(O)CCCCC1
Isomeric Smiles
C1(CCCCC1)(C#Cc1ccc(cc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
4.2129436
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7539188
LogD (pH = 7.4)
0.035753526
Log P
3.060362
Molar Refractivity
66.6658
Polarizability
26.168512
Polar Surface Area
57.53
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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