Geometry & MOs

Info

ID:	144116
PubChem CID:	53314088
Reduced:	ClO2N3C19H21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	436.156912
ΔH_f, kcal/mol:	53.04
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.907336
Charge, e:	0

Chem-info

IUPAC name:

5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC2=NCC(=O)N2CCC3=CC=CC=C3.[Cl-]

DOS

IR

Vibrations