Geometry & MOs

Info

ID:

311383

PubChem CID:

126591272

Reduced:

N4H38C53 (1)

Stoich.:

A4B38C53 (1)

Weight, g/mol:

425.147452

ΔHf, kcal/mol:

279.05

Dipole, Da:

1.05

IP(EA), eV:

 -8.3(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[(6S,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]chromen-2-one

Drug info:

PubChemData

Smile

C/C=C\C=C/C(=C)C1(C2=CC=CC=C2C3=C1C=C4C5=CC=CC=C5N(C4=C3)C6=CC=C(C=C6)C7=NC(=NC(=N7)C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations