Geometry & MOs

Info

ID:	398836
PubChem CID:	135035655
Reduced:	SN3O6C30H44 (1)
Stoich.:	AB3C6D30E44 (1)
Weight, g/mol:	347.173273
ΔH_f, kcal/mol:	-9.29
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 4.074614
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-benzyl-2-(2-methoxycarbonyl-2-methyl-3-oxobutyl)aziridine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCCCCCCCCCC3(C=C(C(CC2)C(=C3)OC)OC)CO/C(=C/[N+]#N)/O

DOS

IR

Vibrations