Molecule

ID:3620

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₅NO₁₇S
Molecular Mass
641.5962
Exact Mass
641.16256967
Charge
0
InChI
InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,24+/m1/s1
InChIKey
VWNONHZCCMYIGR-PQRLTTHHSA-N
Canonic Smiles
OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Isomeric Smiles
OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](CO)O[C@H](Oc4ccc(cc4)[N+](=O)[O-])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.967137
H Acceptors
17
H Donor
10
LogD (pH = 5.5)
-3.8889441
LogD (pH = 7.4)
-3.8889556
Log P
-3.888944
Molar Refractivity
138.6854
Polarizability
56.56125
Polar Surface Area
294.27
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.71
LOG S
-1.12
Solubility (Water)
4.83e+01 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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