Geometry & MOs

Info

ID:

47326

PubChem CID:

10531578

Reduced:

N4O5C32H41 (1)

Stoich.:

A4B5C32D41 (1)

Weight, g/mol:

597.277418

ΔHf, kcal/mol:

-153.11

Dipole, Da:

7.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757175

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 5-[[(2R)-2-hydroxypropyl]-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C(C1=CC=C(C=C1)O[C@H]2CCN(C2)C3=CC(=O)CC(C3)(C)C)OC4=CC5=C(CC[N+](=C(N)N)C5)C=C4

DOS

IR

Vibrations