Geometry & MOs

Info

ID:	138596
PubChem CID:	52390806
Reduced:	O2N4C22H25 (1)
Stoich.:	A2B4C22D25 (1)
Weight, g/mol:	331.124215
ΔH_f, kcal/mol:	14.35
Dipole, Da:	3.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.923180
Charge, e:	0

Chem-info

IUPAC name:

2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)azaniumyl]methyl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[N+]2=C(NC=C2)CN3CCN(CC3)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations