Index

Index

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Nalidixic Acid

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

GENERAL PROPERTIES
Molecular Formula	C12H11N2O3
Molecular Weight (Da)	231.22734
# Atoms, heavy atoms, rotatable bonds	28     17     2
# H-bond donors / acceptors	0     5
Physiological charge	-1
Isoelectric point	5.28 [data] [plot]
Van der Waals volume (Å3)	202.39
logP (XLOGP3 CHEMAXON ALOGPS)	2.95 [data]   1.01   1.51
logS (CHEMAXON ALOGPS)	-2.47   -1.09
Molecular surface (Å2)	pol=51.77   nonpol=154.60   tot=206.37   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-5.14     -1.31     3.83
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.79130   B=0.34553   C=0.24725
Dipole in vacuum (Debye)	17.55     [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=0.066   [data] [plot]
Minimal projection area (Å2)	mean=36.52   [data] [plot]
Asphericity	mean=2.051   [data] [plot]
Acylindricity	mean=1.884   [data] [plot]
Kappa2	mean=0.233   [data] [plot]

External links

[wiki] [pubchem] [chemspider]

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Maintained by G. Malloci

Last modified: 30/07/2015