Geometry & MOs

Info

ID:	189607
PubChem CID:	77880022
Reduced:	ClN6C17H21 (1)
Stoich.:	AB6C17D21 (1)
Weight, g/mol:	491.19306
ΔH_f, kcal/mol:	131.55
Dipole, Da:	8.08
IP(EA), eV:	-9.02(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[3,7-dimethoxy-6-(propanoylamino)-5a,11a-dihydro-[1,4]benzoxazino[2,3-b]phenoxazin-7-ium-2-yl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2C(C(NN2)C3=CC=C(C=C3)Cl)CC4NNNN4

DOS

IR

Vibrations