Molecule

ID:517

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆O₅
Molecular Mass
358.42814
Exact Mass
358.17802393
Charge
0
InChI
InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Isomeric Smiles
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)C(=O)C2)CC1)C)C(=O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
1.66
LogD (pH = 5.5)
1.66
Log P
1.66
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.58
Polar Surface Area
91.67
Polarizability
38.20
Molar Refractivity
97.57
LOG S
-3.38
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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