Geometry & MOs

Info

ID:

83263

PubChem CID:

49857369

Reduced:

O6N9C49H55 (1)

Stoich.:

A6B9C49D55 (1)

Weight, g/mol:

766.37035

ΔHf, kcal/mol:

-146.4

Dipole, Da:

2.85

IP(EA), eV:

 -8.65(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1CCC(CC1)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)N(C9=CC=CC=C9)NC(=O)OC

DOS

IR

Vibrations