Geometry & MOs

Info

ID:	326133
PubChem CID:	126686662
Reduced:	SF2O2N5H17C18 (1)
Stoich.:	AB2C2D5E17F18 (1)
Weight, g/mol:	481.153716
ΔH_f, kcal/mol:	-76.1
Dipole, Da:	5.56
IP(EA), eV:	-8.85(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,2-difluorobutoxy)-6-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

Drug info:

PubChemData

Smile

CC1=NN(C=C1C2=CC=C(S2)CN3CC4=C(C3=O)C(=NC=N4)OCC(F)F)C

DOS

IR

Vibrations