Geometry & MOs

Info

ID:	175994
PubChem CID:	75979631
Reduced:	ClN7C22H31 (1)
Stoich.:	AB7C22D31 (1)
Weight, g/mol:	377.01235
ΔH_f, kcal/mol:	95.83
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753001
Charge, e:	0

Chem-info

IUPAC name:

6-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methyl-3aH-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCN1CC[NH+](CC1)CC(C)CNC2=C3C=NN(C3=NC(=N2)C)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations