Geometry & MOs

Info

ID:

44890

PubChem CID:

10506379

Reduced:

NO3C35H47 (1)

Stoich.:

AB3C35D47 (1)

Weight, g/mol:

529.14382

ΔHf, kcal/mol:

-115.94

Dipole, Da:

4.65

IP(EA), eV:

 -8.19(0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,10aS)-9-[5-(chloromethyl)-1-methylimidazol-4-yl]sulfanyl-6,8-dimethoxy-5-[(4-methoxyphenyl)methyl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CCC3=CC(=CC(=C3OC)CCC4=CC(=CC(=C4OC)CC2)C(C)(C)C)N)OC

DOS

IR

Vibrations