Geometry & MOs

Info

ID:	220570
PubChem CID:	85197851
Reduced:	N4O4C16H19 (1)
Stoich.:	A4B4C16D19 (1)
Weight, g/mol:	338.174276
ΔH_f, kcal/mol:	-94.1
Dipole, Da:	7.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808642
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-(3-methoxyphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC[N+]1=C(C(=NC(=O)CC=CC2=COC=C2)C(=O)N(C1=O)C)N

DOS

IR

Vibrations