Geometry & MOs

Info

ID:	140335
PubChem CID:	52683926
Reduced:	F2N2O2C19H21 (1)
Stoich.:	A2B2C2D19E21 (1)
Weight, g/mol:	430.133771
ΔH_f, kcal/mol:	-116.83
Dipole, Da:	2.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.819603
Charge, e:	-1

Chem-info

IUPAC name:

6-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]sulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-olate

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC(=C(C=C1)F)F)CC(=O)NC2=CC=CC(=C2)C(=O)C

DOS

IR

Vibrations