Geometry & MOs

Info

ID:

80022

PubChem CID:

49832263

Reduced:

Cl2O3N9H29C36 (1)

Stoich.:

A2B3C9D29E36 (1)

Weight, g/mol:

752.182935

ΔHf, kcal/mol:

93.89

Dipole, Da:

8.56

IP(EA), eV:

 -9.41(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-N-[(2S)-1-[[1-[5-[6-(hydroxymethyl)pyridin-3-yl]pyridin-2-yl]cyclopropyl]amino]-1-oxopropan-2-yl]-5-methyl-6-oxoimidazo[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=NC=CC(=C5)C6=CNN=C6)C7=CC(=CC(=C7)Cl)Cl)CC8=CC=C(C=C8)C#N

DOS

IR

Vibrations