Geometry & MOs

Info

ID:	154563
PubChem CID:	56314027
Reduced:	FOSN2C21H25 (1)
Stoich.:	ABCD2E21F25 (1)
Weight, g/mol:	448.15255
ΔH_f, kcal/mol:	-53.45
Dipole, Da:	4.83
IP(EA), eV:	-8.87(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-bromo-1-adamantyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=C(S2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations