Molecule

ID:128559

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+
InChIKey
UADPGHINQMWEAG-CSKARUKUSA-N
Canonic Smiles
OC(=O)/C=C/1\CCCc2c(C1O)cccc2
Isomeric Smiles
C1Cc2ccccc2C(/C(=C/C(=O)O)/C1)O
Calculated Properties
JChem
Acid pKa
4.647623
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2521237
LogD (pH = 7.4)
-0.5253691
Log P
2.1606767
Molar Refractivity
61.1444
Polarizability
23.297432
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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