Geometry & MOs

Info

ID:

110077

PubChem CID:

50308567

Reduced:

O5N6C39H50 (1)

Stoich.:

A5B6C39D50 (1)

Weight, g/mol:

686.359197

ΔHf, kcal/mol:

-194.59

Dipole, Da:

9.8

IP(EA), eV:

 -8.56(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[3-(dimethylcarbamoyl)-2-methylanilino]-1-oxopropan-2-yl]-N-[1-[4-[(3-fluorophenyl)carbamoyl]-2-methylanilino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)C2=CC(=C(C=C2)NC(=O)C(C(C)C)NC(=O)C3CCN(CC3)C(C)C(=O)NC4=CC=CC(=C4C)C(=O)N(C)C)C

DOS

IR

Vibrations