Geometry & MOs

Info

ID:

229931

PubChem CID:

87569570

Reduced:

N4O6C9H10 (1)

Stoich.:

A4B6C9D10 (1)

Weight, g/mol:

475.186712

ΔHf, kcal/mol:

-75.31

Dipole, Da:

5.68

IP(EA), eV:

 -9.93(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-4-[[[2-[(2S,5S)-5-methyl-1,4-dioxan-2-yl]acetyl]amino]-nitrosomethylidene]-1H-pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)[N+](=O)[O-])NCCNC(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations