Geometry & MOs

Info

ID:	36770
PubChem CID:	8012493
Reduced:	O2N3C22H31 (1)
Stoich.:	A2B3C22D31 (1)
Weight, g/mol:	415.093498
ΔH_f, kcal/mol:	-41.12
Dipole, Da:	4.17
IP(EA), eV:	-8.55(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

Drug info:

PubChemData

Smile

CC[NH+]1CCC[C@@H]1C[NH2+][C@@H](C)C(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3

DOS

IR

Vibrations