Geometry & MOs

Info

ID:	137073
PubChem CID:	52149055
Reduced:	FOSN4C24H30 (1)
Stoich.:	ABCD4E24F30 (1)
Weight, g/mol:	352.164774
ΔH_f, kcal/mol:	-32.06
Dipole, Da:	2.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132883
Charge, e:	0

Chem-info

IUPAC name:

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[4,3-d]pyrimidine

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C1N3CC[NH+](CC3)CC4=CC=C(C=C4)F)SC5=C2CCCC5

DOS

IR

Vibrations