Geometry & MOs

Info

ID:	174939
PubChem CID:	75836358
Reduced:	N3O4C29H42 (1)
Stoich.:	A3B4C29D42 (1)
Weight, g/mol:	348.20873
ΔH_f, kcal/mol:	-116.34
Dipole, Da:	9.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.072797
Charge, e:	1

Chem-info

IUPAC name:

5-[(4-fluorophenyl)methyl]-3-(2-piperidin-1-ium-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1CCC[NH+](C1)CC2=CC3=C(C=C2)OCCN(C3)CC4=C(C=CC(=C4)OC)OC

DOS

IR

Vibrations