Molecule

ID:73248

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₂
Molecular Mass
312.44582
Exact Mass
312.20893014
Charge
0
InChI
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKey
CHNXZKVNWQUJIB-CEGNMAFCSA-N
Canonic Smiles
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.52
LogD (pH = 5.5)
3.52
Log P
3.52
Rotatable Bonds
0
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-1.66
Polar Surface Area
37.30
Polarizability
36.27
Molar Refractivity
91.90
LOG S
-5.20
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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