Molecule

ID:133062

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁N₃O₆S
Molecular Mass
335.37664
Exact Mass
335.11510641
Charge
0
InChI
InChI=1S/C12H21N3O6S/c1-2-21-10(17)5-14-11(18)8(6-22)15-9(16)4-3-7(13)12(19)20/h7-8,22H,2-6,13H2,1H3,(H,14,18)(H,15,16)(H,19,20)/t7-,8-/m0/s1
InChIKey
JKRODHBGNBKZLE-YUMQZZPRSA-N
Canonic Smiles
CCOC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS
Isomeric Smiles
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.9436452
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-4.284855
LogD (pH = 7.4)
-4.2907944
Log P
-4.2849536
Molar Refractivity
78.6326
Polarizability
31.326073
Polar Surface Area
147.82
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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