Index

Index

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Enrofloxacin

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

GENERAL PROPERTIES
Molecular Formula	C19H21FN3N3O3
Molecular Weight (Da)	358.3867432
# Atoms, heavy atoms, rotatable bonds	47     26     4
# H-bond donors / acceptors	0     6
Physiological charge	-1
Isoelectric point	6.33 [data] [plot]
Van der Waals volume (Å3)	315.07
logP (XLOGP3 CHEMAXON ALOGPS)	1.57 [data]   1.15   2.30
logS (CHEMAXON ALOGPS)	-2.96   -2.31
Molecular surface (Å2)	pol=40.94   nonpol=274.37   tot=315.31   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.07     -0.94     4.13
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.44058   B=0.09292   C=0.07821
Dipole in vacuum (Debye)	28.40     [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=0.121   [data] [plot]
Minimal projection area (Å2)	mean=48.35   [data] [plot]
Asphericity	mean=3.487   [data] [plot]
Acylindricity	mean=1.607   [data] [plot]
Kappa2	mean=0.426   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015