Geometry & MOs

Info

ID:	134194
PubChem CID:	51661111
Reduced:	ClF2O3N4H16C22 (1)
Stoich.:	AB2C3D4E16F22 (1)
Weight, g/mol:	481.127873
ΔH_f, kcal/mol:	-128.78
Dipole, Da:	11.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.032790
Charge, e:	1

Chem-info

IUPAC name:

1-[3-[(7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]phenyl]-3-(2,4-dimethoxyphenyl)urea

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)OCC2=CC(=O)[N+]3=C(N2)C=CC(=C3)Cl)NC(=O)NC4=C(C=CC(=C4)F)F

DOS

IR

Vibrations