Molecule

ID:1996

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₅S₂
Molecular Mass
356.41724
Exact Mass
356.05006362
Charge
0
InChI
InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKey
JRYZEMHNDUZNMI-RYUDHWBXSA-N
Canonic Smiles
O=C(N[C@@H]([C@@H]1SCC(=C(N1)C(=O)O)C)C(=O)O)Cc1cccs1
Isomeric Smiles
S1CC(=C(C(=O)O)N[C@@H]1[C@@H](C(=O)O)NC(=O)Cc1cccs1)C
Calculated Properties
JChem
Acid pKa
3.6170366
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.045579
LogD (pH = 7.4)
-5.2939696
Log P
1.0226307
Molar Refractivity
85.9456
Polarizability
33.05874
Polar Surface Area
115.73
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.83
LOG S
-3.98
Solubility (Water)
3.74e-02 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