Geometry & MOs

Info

ID:	196578
PubChem CID:	78849763
Reduced:	BrClNSO2H11C13 (1)
Stoich.:	ABCDE2F11G13 (1)
Weight, g/mol:	423.19582
ΔH_f, kcal/mol:	-41.4
Dipole, Da:	3.38
IP(EA), eV:	-9.3(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)CCOC(=O)C2=C(C=CC(=C2)Cl)Br

DOS

IR

Vibrations