Geometry & MOs

Info

ID:

166916

PubChem CID:

74754231

Reduced:

FSO3N4C23H26 (1)

Stoich.:

ABC3D4E23F26 (1)

Weight, g/mol:

493.292714

ΔHf, kcal/mol:

-59.85

Dipole, Da:

3.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.047098

Charge, e:

 1

Chem-info

IUPAC name:

6-[3-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxopropyl]-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C(CNC(=O)C(=O)NCC2=CC=CS2)C3=CC=CO3)C4=CC=C(C=C4)F

DOS

IR

Vibrations