Index Index

Ticarcillin



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FORCE-FIELD PARAMETERS
GAFF files [pdb]
[frcmod]
[prep_chelpg]
[prep_mk]
[prep_mk_hf]


GENERAL PROPERTIES
Molecular Formula C15H14N2O6S2
Molecular Weight (Da) 382.41146
# Atoms, heavy atoms, rotatable bonds 39     25     5
# H-bond donors / acceptors 1     6
Physiological charge -2
Isoelectric point undefined [data] [plot]
Van der Waals volume (Å3) 303.80
logP (XLOGP3 CHEMAXON ALOGPS) 2.63 [data]   0.60   1.27
logS (CHEMAXON ALOGPS) -5.24   -3.40
Molecular surface (Å2) pol=219.83   nonpol=70.57   tot=290.40   [fig]
COMPUTED QM PROPERTIES
Optimized geometry [xyz] [sdf]
HOMO, LUMO, GAP (eV) -5.41     -0.01     5.40
Orbital data [data] [plot]
Vibrational properties [data] [plot]
Rotational constants (GHz) A=0.53284   B=0.08138   C=0.07873
Dipole in vacuum (Debye) 9.05     [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=0.144   [data] [plot]
Minimal projection area (Å2) mean=48.33   [data] [plot]
Asphericity mean=3.252   [data] [plot]
Acylindricity mean=0.920   [data] [plot]
Kappa2 mean=0.428   [data] [plot]


External links [wiki]
[pubchem]
[chemspider]



Maintained by G. Malloci Last modified: 30/07/2015