Molecule

ID:25700

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c1-2-12(14(15)16)17-13-9-5-7-10-6-3-4-8-11(10)13/h3-9,12H,2H2,1H3,(H,15,16)
InChIKey
XSGCTWMYGZDHFS-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1cccc2c1cccc2
Isomeric Smiles
c1(OC(C(=O)O)CC)c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
4.133915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9929045
LogD (pH = 7.4)
0.29700735
Log P
3.3743212
Molar Refractivity
64.0739
Polarizability
26.39365
Polar Surface Area
46.53
Rotatable Bonds
4
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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