Geometry & MOs

Info

ID:

104841

PubChem CID:

50105760

Reduced:

N5O6C29H39 (1)

Stoich.:

A5B6C29D39 (1)

Weight, g/mol:

696.263852

ΔHf, kcal/mol:

-218.68

Dipole, Da:

10.12

IP(EA), eV:

 -8.58(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[3-chloro-4-(propanoylamino)anilino]-3-oxopropyl]-1-[1-[5-[(3,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)N(C)C)NC(=O)C(C)N2CCC(CC2)C(=O)NCC(=O)NC3=C(C=C(C=C3)OC)OC

DOS

IR

Vibrations