Geometry & MOs

Info

ID:

117832

PubChem CID:

50617206

Reduced:

BrClO4N5C32H35 (1)

Stoich.:

ABC4D5E32F35 (1)

Weight, g/mol:

666.329646

ΔHf, kcal/mol:

-135.9

Dipole, Da:

11.42

IP(EA), eV:

 -8.53(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[1-[4-chloro-3-(diethylcarbamoyl)anilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]-N-[3-methyl-4-(propanoylamino)phenyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)C2=C(C=CC(=C2)NC(=O)CN3CCC(CC3)C(=O)NCCC(=O)NC4=C(C=C(C=C4)Br)C)Cl

DOS

IR

Vibrations