Molecule

ID:2737

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₃N₃O₆S
Molecular Mass
419.53612
Exact Mass
419.20900679
Charge
0
InChI
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14+/m0/s1
InChIKey
MJWCZWAVSJZQNL-UONOGXRCSA-N
Canonic Smiles
CCCCCCCCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Isomeric Smiles
CCCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.8122584
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.140559
LogD (pH = 7.4)
-4.6862764
Log P
-1.4899064
Molar Refractivity
106.0927
Polarizability
42.031105
Polar Surface Area
158.82
Rotatable Bonds
17
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.83
LOG S
-4.09
Solubility (Water)
3.41e-02 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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