Geometry & MOs

Info

ID:	311898
PubChem CID:	126599134
Reduced:	N2O5C29H30 (1)
Stoich.:	A2B5C29D30 (1)
Weight, g/mol:	527.181826
ΔH_f, kcal/mol:	-86.76
Dipole, Da:	6.1
IP(EA), eV:	-8.17(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[3-(3-methoxycarbonylazetidin-1-ium-1-ylidene)-6-(3-methoxycarbonylazetidin-1-yl)xanthen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1(C=CC2=C(C3=C(C=C(C=C3)N4CC(C4)OC)OC2=C1)C5=CC=CC=C5C(=O)O)N6CC(C6)OC

DOS

IR

Vibrations