Geometry & MOs

Info

ID:	31973
PubChem CID:	3726120
Reduced:	SCl2N2H16C17 (1)
Stoich.:	AB2C2D16E17 (1)
Weight, g/mol:	442.08676
ΔH_f, kcal/mol:	29.04
Dipole, Da:	4.7
IP(EA), eV:	-8.63(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5-bromo-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2C1NC(=S)NCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations