Geometry & MOs

Info

ID:

80458

PubChem CID:

49834569

Reduced:

FCl2O4N8H31C39 (1)

Stoich.:

AB2C4D8E31F39 (1)

Weight, g/mol:

823.169985

ΔHf, kcal/mol:

10.61

Dipole, Da:

5.73

IP(EA), eV:

 -9.43(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-7-(3,5-dichloro-4-fluorophenyl)-N-[1-[[1-[5-[6-(hydroxymethyl)pyridin-3-yl]pyridin-2-yl]cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]imidazole-3-carboxamide

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C2=NC=C(N21)C(=O)NC3(CC3)C(=O)NC4(CC4)C5=NN=C(C=C5)C6=CC=C(C=C6)CO)C7=CC(=C(C(=C7)Cl)F)Cl)CC8=CC=C(C=C8)C#N

DOS

IR

Vibrations