Geometry & MOs

Info

ID:	151514
PubChem CID:	53837747
Reduced:	ON3C18H24 (1)
Stoich.:	AB3C18D24 (1)
Weight, g/mol:	427.13795
ΔH_f, kcal/mol:	-9.78
Dipole, Da:	5.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.985750
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2,5-dioxopyrrol-1-yl)benzoyl]-N-(1,2,5-trihydroxypyrrol-3-yl)hexanamide

Drug info:

PubChemData

Smile

CCN(CC[N+]1=CC=C(C=C1)C)C2=CC=CC(=C2)NC(=O)C

DOS

IR

Vibrations