Geometry & MOs

Info

ID:	140731
PubChem CID:	52748534
Reduced:	FOSN4C19H25 (1)
Stoich.:	ABCD4E19F25 (1)
Weight, g/mol:	360.174573
ΔH_f, kcal/mol:	-48.52
Dipole, Da:	3.36
IP(EA), eV:	-8.55(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-methoxy-3-[[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-ium-1-yl]methyl]phenyl]ethanone

Drug info:

PubChemData

Smile

CC1=CSC(=N1)N2CCCN(CC2)CC(=O)N[C@@H](C)C3=CC=C(C=C3)F

DOS

IR

Vibrations