Geometry & MOs

Info

ID:

192331

PubChem CID:

78257058

Reduced:

OSN4C21H21 (1)

Stoich.:

ABC4D21E21 (1)

Weight, g/mol:

521.128839

ΔHf, kcal/mol:

106.18

Dipole, Da:

14.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.178436

Charge, e:

 0

Chem-info

IUPAC name:

6-[[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethylidene)-3H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C=CCSC2=NN=C(O2)C(CC3=CNC4=CC=CC=C43)[NH3+]

DOS

IR

Vibrations