Geometry & MOs

Info

ID:

105048

PubChem CID:

50106223

Reduced:

ClF2O5N6C39H47 (1)

Stoich.:

AB2C5D6E39F47 (1)

Weight, g/mol:

696.263852

ΔHf, kcal/mol:

-299.1

Dipole, Da:

6.84

IP(EA), eV:

 -8.95(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(2-carbamoyl-4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=C(C=CC(=C4)Cl)C(=O)NCC(C)C

DOS

IR

Vibrations