Molecule

ID:5448

General Information
Structure
Molecular Formula
C₁₉H₂₂O₆
Molecular Mass
346.37438
Exact Mass
346.14163842
Charge
0
InChI
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
InChIKey
IXORZMNAPKEEDV-OBDJNFEBSA-N
Canonic Smiles
OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O
Isomeric Smiles
OC(=O)[C@H]1[C@H]2[C@@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)OC(=O)[C@@]2([C@H](C=C3)O)C
Calculated Properties
JChem
Acid pKa
4.163467
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.0024102
LogD (pH = 7.4)
-2.7070677
Log P
0.3509133
Molar Refractivity
86.4155
Polarizability
34.211063
Polar Surface Area
104.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.66
LOG S
-2.25
Solubility (Water)
1.95e+00 g/l
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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