Geometry & MOs

Info

ID:

187482

PubChem CID:

77579456

Reduced:

FN6O7H33C34 (1)

Stoich.:

AB6C7D33E34 (1)

Weight, g/mol:

760.17703

ΔHf, kcal/mol:

-185.22

Dipole, Da:

2.26

IP(EA), eV:

 -9.09(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(3,5-dibromo-4-methylphenyl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCCC1C(=O)NC2=CC=CC(=C2)C3=CC(=NC(=C3C#N)NC(=O)C4=CC=NO4)C5=C(C=C(C=C5)F)OCOC

DOS

IR

Vibrations