Molecule

ID:3835

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₅S₂
Molecular Mass
361.43706
Exact Mass
361.07661272
Charge
0
InChI
InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1
InChIKey
XKLZIVIOZDNKEQ-CLQLPEFOSA-N
Canonic Smiles
CSC[S@](=O)C[C@@H](NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO
Isomeric Smiles
CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.925983
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.4822292
LogD (pH = 7.4)
-2.4834285
Log P
-2.4821508
Molar Refractivity
91.6654
Polarizability
34.5365
Polar Surface Area
124.6
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.32
LOG S
-2.36
Solubility (Water)
1.59e+00 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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