Molecule

ID:119586

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₂
Molecular Mass
314.4617
Exact Mass
314.2245802
Charge
0
InChI
InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,13,16-18,23H,1,5-12H2,2-3H3/t16?,17?,18?,19-,20-,21-/m0/s1
InChIKey
ILGPJZIKYMIGMU-AYUYWISESA-N
Canonic Smiles
C=C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
[C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CC[C@]1(C=C)O)C)C
Calculated Properties
JChem
Acid pKa
19.0866
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0204415
LogD (pH = 7.4)
4.020442
Log P
4.020442
Molar Refractivity
93.4821
Polarizability
36.70867
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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