Geometry & MOs

Info

ID:

222799

PubChem CID:

85332534

Reduced:

F2N3O4H29C30 (1)

Stoich.:

A2B3C4D29E30 (1)

Weight, g/mol:

543.332174

ΔHf, kcal/mol:

-186.25

Dipole, Da:

2.83

IP(EA), eV:

 -8.71(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC12C3=CC=CC=C3OC4=CC=CC=C24)CCCNC(=O)N5C(COC5=O)C6=CC(=C(C=C6)F)F

DOS

IR

Vibrations