Geometry & MOs

Info

ID:	164342
PubChem CID:	74383132
Reduced:	O3N6C25H32 (1)
Stoich.:	A3B6C25D32 (1)
Weight, g/mol:	596.164947
ΔH_f, kcal/mol:	-46.84
Dipole, Da:	4.95
IP(EA), eV:	-8.63(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;7-[4-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]butoxy]-4aH-1,8-naphthyridin-2-one

Drug info:

PubChemData

Smile

CC1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCCC(C5)N

DOS

IR

Vibrations