Geometry & MOs

Info

ID:	40000
PubChem CID:	8143386
Reduced:	F2N3O3C21H30 (1)
Stoich.:	A2B3C3D21E30 (1)
Weight, g/mol:	370.155552
ΔH_f, kcal/mol:	-220.51
Dipole, Da:	1.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758197
Charge, e:	1

Chem-info

IUPAC name:

methyl-(naphthalen-2-ylmethyl)-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=O)[C@@](NC2=O)(C)CCC3=CC=C(C=C3)OC(F)F

DOS

IR

Vibrations