Molecule

ID:4254

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃O₆S
Molecular Mass
321.35006
Exact Mass
321.09945634
Charge
0
InChI
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKey
QTQDDTSVRVWHMO-BQBZGAKWSA-N
Canonic Smiles
CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.8152468
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-6.097622
LogD (pH = 7.4)
-7.665417
Log P
-4.4827027
Molar Refractivity
73.7659
Polarizability
29.28138
Polar Surface Area
158.82
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.81
LOG S
-2.09
Solubility (Water)
2.61e+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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