Molecule

ID:118998

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₂
Molecular Mass
300.43512
Exact Mass
300.20893014
Charge
0
InChI
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
InChIKey
XWALNWXLMVGSFR-HLXURNFRSA-N
Canonic Smiles
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
Isomeric Smiles
[C@@]12(C(=CC(=O)C=C2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
Calculated Properties
JChem
Acid pKa
18.863474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6438231
LogD (pH = 7.4)
3.6438234
Log P
3.6438234
Molar Refractivity
90.1613
Polarizability
34.86451
Polar Surface Area
37.3
Rotatable Bonds
0
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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