Geometry & MOs

Info

ID:

176414

PubChem CID:

76045303

Reduced:

N7O16C59H77 (1)

Stoich.:

A7B16C59D77 (1)

Weight, g/mol:

558.0321

ΔHf, kcal/mol:

-688.61

Dipole, Da:

5.5

IP(EA), eV:

 -8.62(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-6-(4-bromophenyl)sulfanyl-4-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,3-diazinan-5-yl]pyridine-3,5-dicarbonitrile

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)C)O)O)O

DOS

IR

Vibrations