Geometry & MOs

Info

ID:

378541

PubChem CID:

134224630

Reduced:

BrNSH24C33 (1)

Stoich.:

ABCD24E33 (1)

Weight, g/mol:

472.184566

ΔHf, kcal/mol:

177.2

Dipole, Da:

4.61

IP(EA), eV:

 -7.76(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,9S)-2-[[[(6R,9R)-6-hydroxy-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl]methylamino]methyl]-9-(methylaminomethyl)-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol

Drug info:

PubChemData

Smile

CC1=CC(=C2C=CC=CC2=CC3=C(S1)C=C(C4=CC=CC=C43)Br)N5C6=C(C=CCC6)C7=CC=CC=C75

DOS

IR

Vibrations