Geometry & MOs

Info

ID:	223477
PubChem CID:	85335099
Reduced:	N5H21C24 (1)
Stoich.:	A5B21C24 (1)
Weight, g/mol:	385.284161
ΔH_f, kcal/mol:	138.88
Dipole, Da:	2.83
IP(EA), eV:	-8.98(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1CCC#N)C(=CC(=N2)C3=CN=CN3C)C=CC4=CN=CC=C4

DOS

IR

Vibrations