Geometry & MOs

Info

ID:

164680

PubChem CID:

74436749

Reduced:

N6O6C41H68 (1)

Stoich.:

A6B6C41D68 (1)

Weight, g/mol:

517.221286

ΔHf, kcal/mol:

-293.91

Dipole, Da:

7.77

IP(EA), eV:

 -9.26(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(2-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2CC3(CN2C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)C4CCN4C(C)(C)C)C(C35CCC5)(C)C

DOS

IR

Vibrations