Geometry & MOs

Info

ID:	438820
PubChem CID:	135228577
Reduced:	SN4O6C27H31 (1)
Stoich.:	AB4C6D27E31 (1)
Weight, g/mol:	336.147393
ΔH_f, kcal/mol:	-133.61
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.028227
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-phenyl-2,3-dihydropyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C(=C2)C)C(=O)C(CC3)(C)C4=N[N+](=C(C=C4)OC)OC

DOS

IR

Vibrations