Geometry & MOs

Info

ID:	139212
PubChem CID:	52492841
Reduced:	O2N3C22H27 (1)
Stoich.:	A2B3C22D27 (1)
Weight, g/mol:	328.153541
ΔH_f, kcal/mol:	-59.28
Dipole, Da:	3.55
IP(EA), eV:	-9.08(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-olate

Drug info:

PubChemData

Smile

CCNC(=O)NC(=O)CN(CC1=CC=C(C=C1)C)[C@H]2CCC3=CC=CC=C23

DOS

IR

Vibrations