Geometry & MOs

Info

ID:	153820
PubChem CID:	56313135
Reduced:	BrFO2N3C19H21 (1)
Stoich.:	ABC2D3E19F21 (1)
Weight, g/mol:	413.130633
ΔH_f, kcal/mol:	-81.87
Dipole, Da:	3.12
IP(EA), eV:	-8.95(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)CN2C=C(C=CC2=O)Br)CC3=CC=CC=C3F

DOS

IR

Vibrations