Geometry & MOs

Info

ID:	173687
PubChem CID:	75669400
Reduced:	ClO3N5C22H29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	404.091631
ΔH_f, kcal/mol:	-104.08
Dipole, Da:	3.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.868384
Charge, e:	-1

Chem-info

IUPAC name:

N-[4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]phenyl]sulfonylethanimidate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CN2C(=O)C3C(=NC=[N+]3CC(C)C)N(C2=O)CC(C)C)Cl

DOS

IR

Vibrations