Geometry & MOs

Info

ID:

150828

PubChem CID:

53790524

Reduced:

N7O7C20H28 (1)

Stoich.:

A7B7C20D28 (1)

Weight, g/mol:

565.281968

ΔHf, kcal/mol:

-198.7

Dipole, Da:

6.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.869831

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-(2-amino-2-oxoethyl)-2-anilino-2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-cyclohexylacetamide

Drug info:

PubChemData

Smile

CC(C1=CN=CN1)NC2=C3C(=NC=N2)[N+](C=N3)([C@@H]4C[C@@H]([C@H](O4)CO)O)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

DOS

IR

Vibrations