Geometry & MOs

Info

ID:	173840
PubChem CID:	75690386
Reduced:	SN2O2C17H27 (1)
Stoich.:	AB2C2D17E27 (1)
Weight, g/mol:	322.171499
ΔH_f, kcal/mol:	-60.21
Dipole, Da:	3.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128350
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-methoxyphenyl)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)OC)SC

DOS

IR

Vibrations