Molecule

ID:5083

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆O₃
Molecular Mass
304.33924
Exact Mass
304.10994437
Charge
0
InChI
InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
InChIKey
GFANZDFKCCJYRF-NSISKUIASA-N
Canonic Smiles
O[C@@H]1Cc2c([C@H]([C@@H]1O)O)cc1c3c2ccc2c3c(cc1)ccc2
Isomeric Smiles
c1ccc2ccc3c4c(cc5ccc1c2c35)[C@@H](O)[C@H](O)[C@H](O)C4
Calculated Properties
JChem
Acid pKa
12.865665
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.3555634
LogD (pH = 7.4)
2.355562
Log P
2.3555634
Molar Refractivity
88.4433
Polarizability
37.96709
Polar Surface Area
60.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.43
LOG S
-4.14
Solubility (Water)
2.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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