Geometry & MOs

Info

ID:

96129

PubChem CID:

50019067

Reduced:

BrFO4N5C37H45 (1)

Stoich.:

ABC4D5E37F45 (1)

Weight, g/mol:

728.406147

ΔHf, kcal/mol:

-206.79

Dipole, Da:

9.64

IP(EA), eV:

 -8.78(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-(diethylcarbamoyl)-2-methylanilino]-3-methyl-1-oxobutan-2-yl]-1-[1-[5-[(4-fluorophenyl)methylcarbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)F)NC(=O)C(C)N3CCC(CC3)C(=O)NC(C(C)C)C(=O)NC4=C(C=C(C(=C4)C)C)Br

DOS

IR

Vibrations