Geometry & MOs

Info

ID:	152738
PubChem CID:	56311797
Reduced:	FO2N4C24H31 (1)
Stoich.:	AB2C4D24E31 (1)
Weight, g/mol:	443.138753
ΔH_f, kcal/mol:	-81.16
Dipole, Da:	3.78
IP(EA), eV:	-8.0(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)CC(=O)NC2=CC=C(C=C2)N3CCOCC3)CC4=CC=CC=C4F

DOS

IR

Vibrations