Geometry & MOs

Info

ID:	430480
PubChem CID:	135170544
Reduced:	S2N3O6C46H50 (1)
Stoich.:	A2B3C6D46E50 (1)
Weight, g/mol:	247.084458
ΔH_f, kcal/mol:	-133.43
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.952600
Charge, e:	0

Chem-info

IUPAC name:

methyl (1-methyl-5-oxo-4-phenyl-2H-pyrrol-2-yl) carbonate

Drug info:

PubChemData

Smile

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCS(=O)(=O)O)/C=C/C(=C/C=C\4/C(C5=C(N4CCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)/C7=CC=C(C=C7)CN)C

DOS

IR

Vibrations