Geometry & MOs

Info

ID:	132042
PubChem CID:	51298579
Reduced:	ON5C21H21 (1)
Stoich.:	AB5C21D21 (1)
Weight, g/mol:	373.080489
ΔH_f, kcal/mol:	65.22
Dipole, Da:	3.63
IP(EA), eV:	-8.65(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC2=CC=CC=C2N1CC(=O)NCC3=CC=C(C=C3)CN4C=NC=N4

DOS

IR

Vibrations