Geometry & MOs

Info

ID:

47270

PubChem CID:

10531036

Reduced:

OBr2N7H17C23 (1)

Stoich.:

AB2C7D17E23 (1)

Weight, g/mol:

566.10525

ΔHf, kcal/mol:

100.79

Dipole, Da:

7.1

IP(EA), eV:

 -8.65(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4aR,6R,7S,8R,8aR)-8-bromo-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] (2E)-2-(diphenylhydrazinylidene)acetate

Drug info:

PubChemData

Smile

CC1=C(N=C(N1)N)C2(C(=O)NC(=N2)C3=CNC4=C3C=CC(=C4)Br)C5=CNC6=C5C=CC(=C6)Br

DOS

IR

Vibrations