Molecule

ID:3772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃O₇S
Molecular Mass
337.34946
Exact Mass
337.09437096
Charge
0
InChI
InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1
InChIKey
PIUSLWSYOYFRFR-NKWVEPMBSA-N
Canonic Smiles
OCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CSCO)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7905798
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-7.276142
LogD (pH = 7.4)
-8.768763
Log P
-5.5469017
Molar Refractivity
75.2021
Polarizability
29.991308
Polar Surface Area
179.05
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-3.16
LOG S
-1.81
Solubility (Water)
5.27e+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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