Geometry & MOs

Info

ID:

187247

PubChem CID:

77550244

Reduced:

N3O12C35H48 (1)

Stoich.:

A3B12C35D48 (1)

Weight, g/mol:

529.192094

ΔHf, kcal/mol:

-369.75

Dipole, Da:

3.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774546

Charge, e:

 1

Chem-info

IUPAC name:

N-[4-[6-fluoro-2,4-dioxo-1-(thian-4-yl)-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl]cyclohexyl]-2-hydroxy-5-(hydroxymethyl)benzamide

Drug info:

PubChemData

Smile

COCCCN1CCOC2=C1C=C(C=C2)COC3CN(CC(C3C4=CC=C(C=C4)OC)OCCCOC(=O)CCCCCO[N+](=O)[O-])C(=O)[O-]

DOS

IR

Vibrations