Molecule

ID:131275

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₂
Molecular Mass
314.4617
Exact Mass
314.2245802
Charge
0
InChI
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16?,17?,18?,19?,20-,21?/m0/s1
InChIKey
RJKFOVLPORLFTN-OPFHRDBUSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
Isomeric Smiles
CC(=O)C1CCC2C1(CCC1C2CCC2=CC(=O)CC[C@]12C)C
Calculated Properties
JChem
Acid pKa
18.916313
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1486044
LogD (pH = 7.4)
4.1486044
Log P
4.1486044
Molar Refractivity
92.7053
Polarizability
36.39888
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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