Geometry & MOs

Info

ID:	166604
PubChem CID:	74714607
Reduced:	S2N3O7C20H22 (1)
Stoich.:	A2B3C7D20E22 (1)
Weight, g/mol:	321.196688
ΔH_f, kcal/mol:	-222.27
Dipole, Da:	5.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877964
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)NC(CCC(=O)N)C(=O)[O-])OC

DOS

IR

Vibrations