Geometry & MOs

Info

ID:	138283
PubChem CID:	52340280
Reduced:	ClF2O2N4C25H26 (1)
Stoich.:	AB2C2D4E25F26 (1)
Weight, g/mol:	455.191701
ΔH_f, kcal/mol:	-77.59
Dipole, Da:	13.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752268
Charge, e:	1

Chem-info

IUPAC name:

1-cyclopropyl-7-(4-ethylpiperazin-4-ium-1-yl)-6-fluoro-4-oxo-N-(thiophen-2-ylmethyl)quinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)NC4=C(C=C(C=C4)F)Cl)C5CC5)F

DOS

IR

Vibrations