Index | Index |
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FORCE-FIELD PARAMETERS |
|
GAFF files |
[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf] |
GENERAL PROPERTIES |
|
Molecular Formula | C17H17F3N3O3 |
Molecular Weight (Da) | 368.3303896 |
# Atoms, heavy atoms, rotatable bonds | 43     26     4 |
# H-bond donors / acceptors | 0     6 |
Physiological charge | -1 |
Isoelectric point | 5.79 [data] [plot] |
Van der Waals volume (Å3) | 303.56 |
logP (XLOGP3 CHEMAXON ALOGPS) | 1.12 [data]   1.12   1.46 |
logS (CHEMAXON ALOGPS) | -3.07   -2.55 |
Molecular surface (Å2) | pol=40.74   nonpol=251.22   tot=291.96   [fig] |
COMPUTED QM PROPERTIES |
|
Optimized geometry | [xyz] [sdf] |
HOMO, LUMO, GAP (eV) | -5.14     -1.11     4.03 |
Orbital data | [data] [plot] |
Vibrational properties | [data] [plot] |
Rotational constants (GHz) | A=0.40549   B=0.10683   C=0.08801 |
Dipole in vacuum (Debye) | 26.89     [fig] |
COMPUTED MD PROPERTIES |
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First and second water shells | [data] [plot] |
Intramolecular / water H-bonds | [data] [data] |
Cluster analysis | [txt] [pdb] [tgz] |
Root mean square fluctuation (nm) | mean=0.101   [data] [plot] |
Minimal projection area (Å2) | mean=46.07   [data] [plot] |
Asphericity | mean=3.449   [data] [plot] |
Acylindricity | mean=1.368   [data] [plot] |
Kappa2 | mean=0.449   [data] [plot] |
External links |
[wiki]
[pubchem] [chemspider] |
Maintained by G. Malloci | Last modified: 30/07/2015 |