Geometry & MOs

Info

ID:	153660
PubChem CID:	56312947
Reduced:	FO3N4H25C26 (1)
Stoich.:	AB3C4D25E26 (1)
Weight, g/mol:	468.203605
ΔH_f, kcal/mol:	-68.38
Dipole, Da:	3.51
IP(EA), eV:	-8.85(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCC1NC(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F)C(=O)NC4=CC=CC=C4

DOS

IR

Vibrations