Molecule

ID:4216

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂O₆
Molecular Mass
310.34228
Exact Mass
310.14163842
Charge
0
InChI
InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1
InChIKey
SCUFESRLGCQXRX-DCDXPUDHSA-N
Canonic Smiles
O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)CCCOc1ccccc1)C(=O)O
Isomeric Smiles
O=C(O)[C@]1(O)C[C@@H]([C@@H](O)[C@H](O)C1)CCCOc1ccccc1
Calculated Properties
JChem
Acid pKa
3.508883
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.379142
LogD (pH = 7.4)
-2.768723
Log P
0.6039909
Molar Refractivity
78.2495
Polarizability
31.136227
Polar Surface Area
107.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-1.88
Solubility (Water)
4.11e+00 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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