Geometry & MOs

Info

ID:

297106

PubChem CID:

117609135

Reduced:

F3N6O8C43H53 (1)

Stoich.:

A3B6C8D43E53 (1)

Weight, g/mol:

516.233683

ΔHf, kcal/mol:

-425.63

Dipole, Da:

8.91

IP(EA), eV:

 -8.9(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 4-[(R)-amino-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]methyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N(C[C@@H]1CN(C[C@@H]1F)C(=O)OC(C)(C)C)[C@@H](C2=NC(=CN2CC3=CC=CC=C3)C4=C(C=CC(=C4)F)F)C(C)(C)CC(=O)NCCOCCN5C(=O)C=CC5=O)O

DOS

IR

Vibrations