Geometry & MOs

Info

ID:

82816

PubChem CID:

49856602

Reduced:

F3O4N8H39C42 (1)

Stoich.:

A3B4C8D39E42 (1)

Weight, g/mol:

724.312166

ΔHf, kcal/mol:

-157.99

Dipole, Da:

5.74

IP(EA), eV:

 -8.69(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-(N-[(2S)-2-[6-[4-[2-[(2S)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]anilino)carbamate

Drug info:

PubChemData

Smile

COC(=O)NN(C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)C9(CC9)C(F)(F)F

DOS

IR

Vibrations