Geometry & MOs

Info

ID:

84688

PubChem CID:

49869307

Reduced:

N4O13C45H78 (1)

Stoich.:

A4B13C45D78 (1)

Weight, g/mol:

328.168797

ΔHf, kcal/mol:

-596.26

Dipole, Da:

4.08

IP(EA), eV:

 -8.7(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyclopropyl-5-methyl-2-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]imidazol-4-amine

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)NNC3=CC=CC=C3)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)C)O)(C)O

DOS

IR

Vibrations