Geometry & MOs

Info

ID:

187487

PubChem CID:

77580089

Reduced:

BrFCl2N2O2H16C24 (1)

Stoich.:

ABC2D2E2F16G24 (1)

Weight, g/mol:

695.26823

ΔHf, kcal/mol:

-71.9

Dipole, Da:

3.37

IP(EA), eV:

 -9.51(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(3-bromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

C1C(C2(C(NC1=O)C3=C(C(=CC=C3)Br)F)C4=C(C=C(C=C4)Cl)NC2=O)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations