Geometry & MOs

Info

ID:

100771

PubChem CID:

50063986

Reduced:

ClF2O5N6C40H41 (1)

Stoich.:

AB2C5D6E40F41 (1)

Weight, g/mol:

724.295152

ΔHf, kcal/mol:

-238.04

Dipole, Da:

8.24

IP(EA), eV:

 -8.76(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-chloro-4-(2-methylpropanoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-1-[2-[5-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)F)F)NC(=O)CN3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=CC(=C(C=C4)NC(=O)C5=CC=CC=C5)Cl

DOS

IR

Vibrations