Geometry & MOs

Info

ID:

134225

PubChem CID:

51665258

Reduced:

H4O4C5N5 (1)

Stoich.:

A4B4C5D5 (1)

Weight, g/mol:

199.034154

ΔHf, kcal/mol:

21.09

Dipole, Da:

1.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.765234

Charge, e:

 0

Chem-info

IUPAC name:

[(4S)-4,6-dihydroxy-5-nitro-1,4-dihydropyrimidin-2-yl]cyanamide

Drug info:

PubChemData

Smile

C(#N)NC1=N[C@H](C(=C(N1)O)[N+](=O)[O-])[O-]

DOS

IR

Vibrations