Geometry & MOs

Info

ID:

83751

PubChem CID:

49860919

Reduced:

ClN4C12H14 (2)

Stoich.:

AB4C12D14 (2)

Weight, g/mol:

792.343582

ΔHf, kcal/mol:

95.46

Dipole, Da:

3.88

IP(EA), eV:

 -8.49(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[2-(dimethylamino)quinolin-6-yl]sulfonylpiperazine-2-carboxamide;hydrochloride

Drug info:

PubChemData

Smile

C1CN=C(NC1)N/N=C/C2=C3C(=C(C4=CC=CC=C24)/C=N/NC5=NCCCN5)C=CC=C3.Cl.Cl

DOS

IR

Vibrations