Molecule

ID:179

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈O₂
Molecular Mass
324.45652
Exact Mass
324.20893014
Charge
0
InChI
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17?,18?,19?,20?,21?,22-/m0/s1
InChIKey
GCKFUYQCUCGESZ-KIIRVTSASA-N
Canonic Smiles
C#C[C@]1(O)CCC2C1(CC)CC(=C)C1C2CCC2=CC(=O)CCC12
Isomeric Smiles
O[C@@]1(C2(C(C3C(C4C(=CC(=O)CC4)CC3)C(=C)C2)CC1)CC)C#C
Calculated Properties
JChem
Acid pKa
17.993504
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6011698
LogD (pH = 7.4)
3.6011698
Log P
3.6011698
Molar Refractivity
96.3516
Polarizability
37.451656
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-4.64
Solubility (Water)
7.37e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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