Geometry & MOs

Info

ID:

310125

PubChem CID:

126574935

Reduced:

ClON5H22C23 (1)

Stoich.:

ABC5D22E23 (1)

Weight, g/mol:

804.24407

ΔHf, kcal/mol:

67.64

Dipole, Da:

3.27

IP(EA), eV:

 -8.92(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoate

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=NCC2=CN(C3=C(C2=O)C=CC(=C3)Cl)C4=CC=CC=C4)NC#N

DOS

IR

Vibrations