Geometry & MOs

Info

ID:

148272

PubChem CID:

53787934

Reduced:

O2N3C34H57 (1)

Stoich.:

A2B3C34D57 (1)

Weight, g/mol:

634.377058

ΔHf, kcal/mol:

-123.75

Dipole, Da:

3.59

IP(EA), eV:

 -8.34(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(4R,4aR,7aS,12bS)-3-[(2-hydroxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl-(6-phenylhexyl)amino]-1-phenylethanone

Drug info:

PubChemData

Smile

CCCCCC(C)(C)C1=CC(=C(C=C1)O)CN(CCNCCN)CC2=C(C=CC(=C2)C(C)(C)CCCCC)O

DOS

IR

Vibrations