Molecule

ID:5825

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅S
Molecular Mass
312.34154
Exact Mass
312.07799262
Charge
0
InChI
InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1
InChIKey
DHTSUHYTYUXMOL-JTQLQIEISA-N
Canonic Smiles
SC[C@@H](C(=O)NCC(=O)O)NC(=O)OCc1ccccc1
Isomeric Smiles
O=C(N[C@@H](CS)C(=O)NCC(=O)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.5366795
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.4292301
LogD (pH = 7.4)
-2.8380406
Log P
0.5271683
Molar Refractivity
76.7071
Polarizability
30.007448
Polar Surface Area
104.73
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.99
LOG S
-3.21
Solubility (Water)
1.94e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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