Molecule

ID:104403

General Information
Structure
Molecular Formula
C₁₆H₁₈O₆
Molecular Mass
306.31052
Exact Mass
306.1103383
Charge
0
InChI
InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1
InChIKey
CVAOQMBKGUKOIZ-LYYZXLFJSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
O(c1cccc2c1cccc2)[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
Acid pKa
12.200113
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.39108908
LogD (pH = 7.4)
0.3910823
Log P
0.39108917
Molar Refractivity
76.6335
Polarizability
32.01105
Polar Surface Area
99.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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