Geometry & MOs

Info

ID:	39961
PubChem CID:	8143279
Reduced:	NO2C19H38 (1)
Stoich.:	AB2C19D38 (1)
Weight, g/mol:	375.194677
ΔH_f, kcal/mol:	-132.07
Dipole, Da:	1.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755210
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@H]([NH+]1C[C@@H](CO[C@@H]2C[C@@H](CC(C2)(C)C)C)O)C

DOS

IR

Vibrations