Geometry & MOs

Info

ID:

102535

PubChem CID:

50068045

Reduced:

BrFO4N5C29H29 (1)

Stoich.:

ABC4D5E29F29 (1)

Weight, g/mol:

712.257624

ΔHf, kcal/mol:

-155.41

Dipole, Da:

10.52

IP(EA), eV:

 -8.94(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-[(2-chlorobenzoyl)amino]anilino]-1-oxopropan-2-yl]-1-[2-[5-[(3-fluorophenyl)carbamoyl]-2-methylanilino]-2-oxoethyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations