Molecule

ID:3326

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₅S
Molecular Mass
270.2618
Exact Mass
270.03104243
Charge
0
InChI
InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey
ZIBMATWHOAGNTR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCNC2
Isomeric Smiles
OC(=O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1
Calculated Properties
JChem
Acid pKa
1.67267
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.5673823
LogD (pH = 7.4)
-4.786952
Log P
-1.4681726
Molar Refractivity
62.5795
Polarizability
23.263317
Polar Surface Area
115.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.37
LOG S
-3.33
Solubility (Water)
1.28e-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