Molecule

ID:80888

General Information
Structure
Molecular Formula
C₂₁H₂₂O₃
Molecular Mass
322.39758
Exact Mass
322.15689456
Charge
0
InChI
InChI=1S/C21H22O3/c1-12-13(2)15(4)21(16(5)14(12)3)18(22)8-6-17-7-9-19-20(10-17)24-11-23-19/h6-10H,11H2,1-5H3
InChIKey
SDRBEXRJZIKEIB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1ccc2c(c1)OCO2
Isomeric Smiles
O1c2c(ccc(c2)/C=C/C(=O)c2c(c(c(c(c2C)C)C)C)C)OC1
Calculated Properties
JChem
Acid pKa
17.280373
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.0806656
LogD (pH = 7.4)
6.0806656
Log P
6.0806656
Molar Refractivity
97.8499
Polarizability
36.620613
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
false
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
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References
Bioactivity
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