Geometry & MOs

Info

ID:	229977
PubChem CID:	87569767
Reduced:	ClN2O4C13H18 (1)
Stoich.:	AB2C4D13E18 (1)
Weight, g/mol:	503.147469
ΔH_f, kcal/mol:	21.41
Dipole, Da:	12.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.079646
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-methyl-6-[1-[[(2S,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl]triazol-4-yl]pyrimidine-4-carboxylate

Drug info:

PubChemData

Smile

CN(COCl(=O)(=O)=O)/C=C(\C=[N+](C)C)/C1=CC=CC=C1

DOS

IR

Vibrations