Geometry & MOs

Info

ID:	32898
PubChem CID:	7849276
Reduced:	NSO5C19H21 (1)
Stoich.:	ABC5D19E21 (1)
Weight, g/mol:	414.124943
ΔH_f, kcal/mol:	-185.16
Dipole, Da:	6.92
IP(EA), eV:	-8.57(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)[C@@H](C)OC(=O)C2=C(C=CC(=C2)S(=O)(=O)C)C

DOS

IR

Vibrations