Geometry & MOs

Info

ID:

159266

PubChem CID:

57269371

Reduced:

OCl2N3C15H21 (1)

Stoich.:

AB2C3D15E21 (1)

Weight, g/mol:

636.281107

ΔHf, kcal/mol:

-46.22

Dipole, Da:

4.95

IP(EA), eV:

 -9.12(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate

Drug info:

PubChemData

Smile

CCC(C(C(OCCCC1=NC2=CC=CC=C2N1)Cl)N)Cl

DOS

IR

Vibrations