Geometry & MOs

Info

ID:

431042

PubChem CID:

135171112

Reduced:

FON4C23H27 (1)

Stoich.:

ABC4D23E27 (1)

Weight, g/mol:

750.436973

ΔHf, kcal/mol:

-27.1

Dipole, Da:

3.45

IP(EA), eV:

 -9.01(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-[4-[[[(1R,3S)-3-[ethyl(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)amino]cyclohexyl]amino]methyl]phenyl]-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

CCN([C@H]1CCC[C@H](C1)NCC2=CC(=CC=C2)F)C(=O)C3=NC4=CC=CC=C4N3

DOS

IR

Vibrations