Geometry & MOs

Info

ID:	390457
PubChem CID:	134999260
Reduced:	NSO6C11H13 (1)
Stoich.:	ABC6D11E13 (1)
Weight, g/mol:	467.176644
ΔH_f, kcal/mol:	-157.82
Dipole, Da:	2.7
IP(EA), eV:	-9.44(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-(4-methoxyphenyl)but-3-enoate

Drug info:

PubChemData

Smile

COC(=O)C([C@@H](C[N+](=O)[O-])C1=CC=CS1)C(=O)OC

DOS

IR

Vibrations