Geometry & MOs

Info

ID:

82594

PubChem CID:

49856223

Reduced:

O5N8C41H42 (1)

Stoich.:

A5B8C41D42 (1)

Weight, g/mol:

696.317252

ΔHf, kcal/mol:

-65.32

Dipole, Da:

4.79

IP(EA), eV:

 -8.7(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=CC=C(C=C4)C5=CC6=C(C=C5)N=C(N6)[C@@H]7CCCN7C(=O)N(C8=CC=CC=C8)NC(=O)OC)O

DOS

IR

Vibrations