Geometry & MOs

Info

ID:	141195
PubChem CID:	52834998
Reduced:	BrFON2C22H24 (1)
Stoich.:	ABCD2E22F24 (1)
Weight, g/mol:	431.11343
ΔH_f, kcal/mol:	-23.24
Dipole, Da:	6.28
IP(EA), eV:	-8.84(0.07)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)[C@@H]2C[C@@H]2C3=CC(=CC=C3)Br)CC4=CC=CC=C4F

DOS

IR

Vibrations