Geometry & MOs

Info

ID:	173842
PubChem CID:	75690388
Reduced:	FOSN2C16H24 (1)
Stoich.:	ABCD2E16F24 (1)
Weight, g/mol:	310.151513
ΔH_f, kcal/mol:	-66.22
Dipole, Da:	2.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.130872
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylsulfanylpropan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC[NH+](CC1)CC2=CC=C(C=C2)F)SC

DOS

IR

Vibrations