Molecule

ID:104398

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₈O₄
Molecular Mass
418.44012
Exact Mass
418.12050906
Charge
0
InChI
InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H
InChIKey
HQHBAGKIEAOSNM-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(c2c1cccc2)(c1ccc(c2c1cccc2)O)c1ccc(c2c1cccc2)O
Isomeric Smiles
Oc1c2ccccc2c(cc1)C1(OC(=O)c2c1cccc2)c1c2ccccc2c(O)cc1
Calculated Properties
JChem
Acid pKa
8.74691
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.3320107
LogD (pH = 7.4)
6.3130555
Log P
6.332255
Molar Refractivity
123.9377
Polarizability
49.502872
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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