Geometry & MOs

Info

ID:

134192

PubChem CID:

51661003

Reduced:

FN3O4H23C25 (1)

Stoich.:

AB3C4D23E25 (1)

Weight, g/mol:

412.052265

ΔHf, kcal/mol:

-129.48

Dipole, Da:

3.65

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.036028

Charge, e:

 1

Chem-info

IUPAC name:

N-[3-[(7-chloro-4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]phenyl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=[N+](C=C1)C(=O)C=C(N2)COC3=C(C=CC(=C3)NC(=O)COC4=CC=C(C=C4)F)C

DOS

IR

Vibrations