Molecule

ID:132525

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀O₅S
Molecular Mass
300.3706
Exact Mass
300.10314474
Charge
0
InChI
InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
InChIKey
ZNAMMSOYKPMPGC-HTOAHKCRSA-N
Canonic Smiles
OC[C@H]1O[C@@H](SCCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
c1ccc(cc1)CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
12.481858
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.33093482
LogD (pH = 7.4)
0.33093125
Log P
0.33093485
Molar Refractivity
76.2116
Polarizability
30.545721
Polar Surface Area
90.15
Rotatable Bonds
5
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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