Geometry & MOs

Info

ID:	186121
PubChem CID:	77391893
Reduced:	S2O3N4C13H13 (1)
Stoich.:	A2B3C4D13E13 (1)
Weight, g/mol:	420.179755
ΔH_f, kcal/mol:	-55.85
Dipole, Da:	2.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769769
Charge, e:	0

Chem-info

IUPAC name:

N-[[6-[6-(5-ethyl-4,5-dihydro-1,2-oxazol-3-yl)pyridin-3-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=CSC2=[N+](C1=O)C)C(C3=NC=CS3)C(=O)N

DOS

IR

Vibrations