Molecule

ID:129308

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₅
Molecular Mass
360.44402
Exact Mass
360.193674
Charge
0
InChI
InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1
InChIKey
JOFBZBDWOWPUMO-QARKFJNLSA-N
Canonic Smiles
O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=C(C(=O)O)C(=O)C=C1CC3)CC[C@]2(C)O
Isomeric Smiles
C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)C(=C[C@]12C)C(=O)O)O)C)O
Calculated Properties
JChem
Acid pKa
4.1339564
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.5409244
LogD (pH = 7.4)
-1.1549855
Log P
1.9223018
Molar Refractivity
97.8281
Polarizability
37.86173
Polar Surface Area
94.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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