Molecule

ID:132739

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₀N₄O₁₀S
Molecular Mass
506.5273
Exact Mass
506.16826418
Charge
0
InChI
InChI=1S/C19H30N4O10S/c1-10(26)20-12(3-4-15(27)28)18(32)23-14(9-25)19(33)22-13(5-6-34-2)17(31)21-11(8-24)7-16(29)30/h8,11-14,25H,3-7,9H2,1-2H3,(H,20,26)(H,21,31)(H,22,33)(H,23,32)(H,27,28)(H,29,30)/t11-,12-,13-,14-/m0/s1
InChIKey
TVTYMGFOGZRIHG-XUXIUFHCSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CO
Isomeric Smiles
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C=O
Calculated Properties
JChem
Acid pKa
3.649199
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-7.0211825
LogD (pH = 7.4)
-10.282292
Log P
-3.918482
Molar Refractivity
116.3661
Polarizability
45.787724
Polar Surface Area
228.3
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation