Geometry & MOs

Info

ID:

320121

PubChem CID:

126658338

Reduced:

O6N9C52H65 (1)

Stoich.:

A6B9C52D65 (1)

Weight, g/mol:

678.294152

ΔHf, kcal/mol:

-172.95

Dipole, Da:

7.0

IP(EA), eV:

 -7.94(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[2-[(2S)-2-[6-[(2R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CC(=C)C[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC=C(C=C5)C(C)(C)C)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CC(=C)CN8C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations