Molecule

ID:102551

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₃
Molecular Mass
328.44522
Exact Mass
328.20384476
Charge
0
InChI
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
WKAVAGKRWFGIEA-DADBAOPHSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O=C(C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Calculated Properties
JChem
Acid pKa
18.783344
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.225354
LogD (pH = 7.4)
3.225354
Log P
3.225354
Molar Refractivity
93.3726
Polarizability
36.46743
Polar Surface Area
51.21
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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