Molecule

ID:5708

General Information
Structure
Molecular Formula
C₂₀H₂₉NO₅S
Molecular Mass
395.51296
Exact Mass
395.17664403
Charge
0
InChI
InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
InChIKey
NSHPHXHGRHSMIK-JRIKCGFMSA-N
Canonic Smiles
O=C1SC[C@H](N1)[C@@]1(O)C[C@H]2C[C@H](O1)CC[C@H](C)/C=C\CC/C(=C\C(=O)O2)/C
Isomeric Smiles
O=C1N[C@@H](CS1)[C@@]1(O)C[C@@H]2OC(=O)/C=C(\CC/C=C\[C@H](CC[C@H](C2)O1)C)/C
Calculated Properties
JChem
Acid pKa
11.357242
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7868667
LogD (pH = 7.4)
3.7868195
Log P
3.7868671
Molar Refractivity
105.6425
Polarizability
41.321865
Polar Surface Area
84.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.98
LOG S
-3.74
Solubility (Water)
7.13e-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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