Geometry & MOs

Info

ID:

100053

PubChem CID:

50057945

Reduced:

ClF2O5N6C42H43 (1)

Stoich.:

AB2C5D6E42F43 (1)

Weight, g/mol:

784.295152

ΔHf, kcal/mol:

-244.22

Dipole, Da:

10.18

IP(EA), eV:

 -8.86(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-chloro-5-[(3-methylbenzoyl)amino]phenyl]-1-[1-[1-[5-[(2,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=C(C=CC(=C5)NC(=O)C6=CC=CC=C6C)Cl

DOS

IR

Vibrations