Molecule

ID:5144

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂O₄
Molecular Mass
338.39698
Exact Mass
338.15180918
Charge
0
InChI
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
InChIKey
ZUGCRBMNFSAUOC-YRNVUSSQSA-N
Canonic Smiles
COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O
Isomeric Smiles
c1c(ccc(c1)O)/C=C/C(=O)c1c(O)cc(OC)c(c1)CC=C(C)C
Calculated Properties
JChem
Acid pKa
7.068483
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.4926023
LogD (pH = 7.4)
5.0067425
Log P
5.5040903
Molar Refractivity
101.5448
Polarizability
38.02248
Polar Surface Area
66.76
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.49
LOG S
-5.02
Solubility (Water)
3.22e-03 g/l
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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