Molecule

ID:102470

General Information
Structure
Loading...
Molecular Formula
C₁₀H₁₇N₃O₆S
Molecular Mass
307.32348
Exact Mass
307.08380628
Charge
0
InChI
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)
InChIKey
RWSXRVCMGQZWBV-UHFFFAOYSA-N
Canonic Smiles
SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9366095
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-6.550201
LogD (pH = 7.4)
-8.083546
Log P
-4.884694
Molar Refractivity
69.1149
Polarizability
27.466314
Polar Surface Area
158.82
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...