Geometry & MOs

Info

ID:	140520
PubChem CID:	52714698
Reduced:	ClOF3N3C20H22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	385.19209
ΔH_f, kcal/mol:	-150.29
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.136998
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-methylanilino)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=N1)C(F)(F)F)C(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations