Geometry & MOs

Info

ID:

185688

PubChem CID:

77333253

Reduced:

BNO4C11H16 (1)

Stoich.:

ABC4D11E16 (1)

Weight, g/mol:

579.283453

ΔHf, kcal/mol:

-230.18

Dipole, Da:

5.05

IP(EA), eV:

 -9.66(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[3-(cyclopropylmethyl)-11-hydroxy-3-(2-methylpropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

Drug info:

PubChemData

Smile

B(CCC1=CC=C(C=C1)C(C)(C(=O)O)N)(O)O

DOS

IR

Vibrations