Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C7H10N3O6S |
Molecular Weight (Da) | 264.23580 |
# Atoms, heavy atoms, rotatable bonds | 27     17     3 |
# H-bond donors / acceptors | 1     5 |
Physiological charge | -1 |
Isoelectric point | undefined [data] [plot] |
Van der Waals volume (Å3) | 197.50 |
logP (XLOGP3 CHEMAXON ALOGPS) | -1.91 [data]   -3.61   -0.76 |
logS (CHEMAXON ALOGPS) | -1.95   -1.21 |
Molecular surface (Å2) | pol=205.17   nonpol=2.14   tot=207.31   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -6.49     -0.06     6.55 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=1.18861   B=0.23900   C=0.22942 |
Dipole in vacuum (Debye) | 13.28     [fig] |
COMPUTED MD PROPERTIES |
|
First and second water shells | [data] [plot] |
Intramolecular / water H-bonds | [data] [data] |
Cluster analysis | [txt] [pdb] [tgz] |
Root mean square fluctuation (nm) | mean=0.061   [data] [plot] |
Minimal projection area (Å2) | mean=35.25   [data] [plot] |
Asphericity | mean=2.087   [data] [plot] |
Acylindricity | mean=0.661   [data] [plot] |
Kappa2 | mean=0.270   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |