Geometry & MOs

Info

ID:

81579

PubChem CID:

49854884

Reduced:

NO2C11H14 (2)

Stoich.:

AB2C11D14 (2)

Weight, g/mol:

428.231122

ΔHf, kcal/mol:

-120.19

Dipole, Da:

4.93

IP(EA), eV:

 -8.42(0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoate

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CC[C@]2([C@H]3CC4=C5C2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O

DOS

IR

Vibrations