Geometry & MOs

Info

ID:	135827
PubChem CID:	51941392
Reduced:	N2O2C15H16 (1)
Stoich.:	A2B2C15D16 (1)
Weight, g/mol:	413.009
ΔH_f, kcal/mol:	-23.31
Dipole, Da:	5.16
IP(EA), eV:	-9.29(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(5-bromo-2-chlorophenyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CC=CC=N1)OCC2=CC=CC=C2

DOS

IR

Vibrations