Geometry & MOs

Info

ID:	162002
PubChem CID:	57393284
Reduced:	ClO3N7C29H39 (1)
Stoich.:	AB3C7D29E39 (1)
Weight, g/mol:	343.120843
ΔH_f, kcal/mol:	-41.68
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751512
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethynyl]phenyl]-N-phenylacetamide

Drug info:

PubChemData

Smile

C[N+](C)(CCCCNC(=O)CCC1=CC=C(C=C1)OCC2=CC=CC=C2)CCNC(=O)C3=C(N=C(C(=N3)Cl)N)N

DOS

IR

Vibrations