Molecule

ID:1374

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆N₂O₅S
Molecular Mass
358.45304
Exact Mass
358.15624294
Charge
0
InChI
InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
InChIKey
DHSUYTOATWAVLW-WFVMDLQDSA-N
Canonic Smiles
OC(=O)[C@H](CSCCCC/C=C(/C(=O)O)\NC(=O)[C@H]1CC1(C)C)N
Isomeric Smiles
[C@H]1(C(C1)(C)C)C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.19
LogD (pH = 5.5)
-2.47
Log P
-1.27
Rotatable Bonds
11
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
2.53
Polar Surface Area
129.72
Polarizability
38.28
Molar Refractivity
92.85
LOG S
-3.21
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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