Geometry & MOs

Info

ID:

181225

PubChem CID:

76718456

Reduced:

O4N7C36H47 (1)

Stoich.:

A4B7C36D47 (1)

Weight, g/mol:

684.342404

ΔHf, kcal/mol:

-135.08

Dipole, Da:

2.63

IP(EA), eV:

 -8.57(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[5-[4-[4-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CCC(CNC1=NC=C(C=N1)C2=CC3=C(C=C2)C=C(C=C3)C4=CN=C(N4)C5CCCN5C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations