Molecule

ID:90404

General Information
Structure
Molecular Formula
C₁₅H₁₄O₃
Molecular Mass
242.26986
Exact Mass
242.09429431
Charge
0
InChI
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
InChIKey
ADFCQWZHKCXPAJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1COc2c(C1)ccc(c2)O
Isomeric Smiles
O1c2cc(ccc2CC(C1)c1ccc(cc1)O)O
Calculated Properties
JChem
Acid pKa
9.632071
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.191646
LogD (pH = 7.4)
3.1891518
Log P
3.1916778
Molar Refractivity
68.9602
Polarizability
26.442783
Polar Surface Area
49.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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