Molecule

ID:6226

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₂O₅
Molecular Mass
388.49718
Exact Mass
388.22497412
Charge
0
InChI
InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1
InChIKey
CJQNBXFUHQZFOE-VYAQIDIUSA-N
Canonic Smiles
OC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.310468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.41666
LogD (pH = 7.4)
0.6760644
Log P
3.6314116
Molar Refractivity
104.4746
Polarizability
41.30626
Polar Surface Area
80.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.41
LOG S
-4.66
Solubility (Water)
8.44e-03 g/l
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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