Geometry & MOs

Info

ID:	218392
PubChem CID:	85089273
Reduced:	FSCl2O2C23H25 (1)
Stoich.:	ABC2D2E23F25 (1)
Weight, g/mol:	455.163218
ΔH_f, kcal/mol:	-116.9
Dipole, Da:	4.12
IP(EA), eV:	-8.91(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC(CCC=C)C(C(F)(Cl)Cl)OC(=O)C(C)C2=CC=CC=C2

DOS

IR

Vibrations