Molecule

ID:5026

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈O₂
Molecular Mass
288.42442
Exact Mass
288.20893014
Charge
0
InChI
InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
InChIKey
RAJWOBJTTGJROA-QJISAEMRSA-N
Canonic Smiles
O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Isomeric Smiles
C1CC(=O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C
Calculated Properties
JChem
Acid pKa
19.776207
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9747853
LogD (pH = 7.4)
3.9747853
Log P
3.9747853
Molar Refractivity
82.7808
Polarizability
32.952457
Polar Surface Area
34.14
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.4
LOG S
-4.59
Solubility (Water)
7.39e-03 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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