Molecule

ID:50488

General Information
Structure
Molecular Formula
C₁₅H₁₆O₃
Molecular Mass
244.28574
Exact Mass
244.10994437
Charge
0
InChI
InChI=1S/C15H16O3/c1-15(2,14(16)17)12-6-4-11-9-13(18-3)7-5-10(11)8-12/h4-9H,1-3H3,(H,16,17)
InChIKey
IYSPYQQBEYOGFI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccc(c2)C(C(=O)O)(C)C
Isomeric Smiles
C(c1cc2c(cc(cc2)OC)cc1)(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.214226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.236569
LogD (pH = 7.4)
0.5180736
Log P
3.5418003
Molar Refractivity
69.3545
Polarizability
28.230936
Polar Surface Area
46.53
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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