Molecule

ID:1313

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₀O₂
Molecular Mass
290.4403
Exact Mass
290.2245802
Charge
0
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
BTTWKVFKBPAFDK-LOVVWNRFSA-N
Canonic Smiles
O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Isomeric Smiles
O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C[C@@H](O)CC4)CC3)C)CC2)CC1)C
Calculated Properties
JChem
Acid pKa
17.504416
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9540846
LogD (pH = 7.4)
2.9540849
Log P
2.9540849
Molar Refractivity
85.3272
Polarizability
33.808178
Polar Surface Area
40.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.1
LOG S
-3.78
Solubility (Water)
4.81e-02 g/l
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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