Molecule

ID:132019

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₅
Molecular Mass
362.4599
Exact Mass
362.20932406
Charge
0
InChI
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
JYGXADMDTFJGBT-VWUMJDOOSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
C1[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]2(C(=CC(=O)CC2)C1)C)O)C)(C(=O)CO)O
Calculated Properties
JChem
Acid pKa
12.584727
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.2751664
LogD (pH = 7.4)
1.2751637
Log P
1.2751664
Molar Refractivity
97.4
Polarizability
38.28427
Polar Surface Area
94.83
Rotatable Bonds
2
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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