Molecule

ID:279

General Information
Structure
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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-LEKSSAKUSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
4.15
LogD (pH = 5.5)
4.15
Log P
4.15
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
18.47
Polar Surface Area
34.14
Polarizability
37.27
Molar Refractivity
92.71
LOG S
-5.63
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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