Geometry & MOs

Info

ID:	228379
PubChem CID:	87564138
Reduced:	O4N12C59H84 (1)
Stoich.:	A4B12C59D84 (1)
Weight, g/mol:	201.042593
ΔH_f, kcal/mol:	-117.62
Dipole, Da:	11.59
IP(EA), eV:	-8.49(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyano-2-ethynylphenyl) ethaneperoxoate

Drug info:

PubChemData

Smile

C1CCC(CC1)CCN2CC[C@H](N[C@H](C2=O)CCCN=C(N)N)CNC(=O)C3=CC4=CC=CC=C4C=C3.C1CN(C(=O)[C@@H](N[C@@H]1CNC(=O)C2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCC4CC5CCC4C5

DOS

IR

Vibrations