Molecule

ID:6097

General Information
Structure
Molecular Formula
C₁₉H₁₈O₅S
Molecular Mass
358.40822
Exact Mass
358.08749468
Charge
0
InChI
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
InChIKey
QMNMNSINKIFYBV-LMMKCTJWSA-N
Canonic Smiles
O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)Sc1ccccc1)C(=O)O
Isomeric Smiles
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(=C1)c1cccc(c1)Sc1ccccc1
Calculated Properties
JChem
Acid pKa
3.2899587
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.085430756
LogD (pH = 7.4)
-1.32126
Log P
2.106949
Molar Refractivity
96.257
Polarizability
37.329323
Polar Surface Area
97.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.8
LOG S
-3.6
Solubility (Water)
8.93e-02 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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