Geometry & MOs

Info

ID:	65264
PubChem CID:	29204684
Reduced:	SCl2N3O4C21H21 (1)
Stoich.:	AB2C3D4E21F21 (1)
Weight, g/mol:	331.050101
ΔH_f, kcal/mol:	-125.69
Dipole, Da:	3.16
IP(EA), eV:	-8.71(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2-[[1-(4-methoxyphenyl)-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

C1C(=O)N(C2=CC=CC=C2S1)CCC(=O)NNC(=O)CCCOC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations