Geometry & MOs

Info

ID:	151722
PubChem CID:	56269949
Reduced:	N3O3C25H29 (1)
Stoich.:	A3B3C25D29 (1)
Weight, g/mol:	424.193297
ΔH_f, kcal/mol:	-104.59
Dipole, Da:	5.65
IP(EA), eV:	-8.55(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-tert-butyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone

Drug info:

PubChemData

Smile

C1CCC(CC1)CC(=O)NCC(=O)NC2=CC=C(C=C2)C(=O)N3CCC4=CC=CC=C43

DOS

IR

Vibrations