Geometry & MOs

Info

ID:

83121

PubChem CID:

49857174

Reduced:

O4N9H41C44 (1)

Stoich.:

A4B9C41D44 (1)

Weight, g/mol:

759.328151

ΔHf, kcal/mol:

15.62

Dipole, Da:

4.76

IP(EA), eV:

 -8.64(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-(N-[(2S)-2-[6-[4-[2-[(2S)-1-(2-pyridin-4-ylacetyl)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)CC9=CN=CC=C9

DOS

IR

Vibrations