Molecule

ID:6078

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
InChIKey
HITJFUSPLYBJPE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CCc1cc(O)cc(c1)O
Isomeric Smiles
c1(cc(cc(CCc2ccc(O)cc2)c1)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
3.59
LogD (pH = 5.5)
3.60
Log P
3.60
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.30
Polar Surface Area
60.69
Polarizability
24.85
Molar Refractivity
66.34
LOG S
-2.68
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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