Geometry & MOs

Info

ID:

100623

PubChem CID:

50063213

Reduced:

ClFO5N6C35H40 (1)

Stoich.:

ABC5D6E35F40 (1)

Weight, g/mol:

742.309053

ΔHf, kcal/mol:

-233.98

Dipole, Da:

6.68

IP(EA), eV:

 -8.96(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[2-fluoro-5-[(3-fluorobenzoyl)amino]anilino]-3-oxopropyl]-1-[1-[5-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C(=O)NC1=C(C=CC(=C1)NC(=O)CNC(=O)C2CCN(CC2)CC(=O)NC3=C(C=CC(=C3)C(=O)NC4=CC(=CC=C4)F)C)Cl

DOS

IR

Vibrations