Geometry & MOs

Info

ID:	66113
PubChem CID:	46493531
Reduced:	BrN2O3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	429.177645
ΔH_f, kcal/mol:	-105.29
Dipole, Da:	2.92
IP(EA), eV:	-8.99(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-pyrazol-1-ylphenyl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC(C)COCCCNC(=O)CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations