Geometry & MOs

Info

ID:	410602
PubChem CID:	135083402
Reduced:	NO5C25H27 (1)
Stoich.:	AB5C25D27 (1)
Weight, g/mol:	442.062159
ΔH_f, kcal/mol:	-142.53
Dipole, Da:	3.19
IP(EA), eV:	-8.19(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCN(C[C@@H](C2=CC=C(C=C2)O)O)C(=O)C3=CC=CC=C3)OC

DOS

IR

Vibrations