Geometry & MOs

Info

ID:

181059

PubChem CID:

76715571

Reduced:

BrSN3O5C40H42 (1)

Stoich.:

ABC3D5E40F42 (1)

Weight, g/mol:

857.32922

ΔHf, kcal/mol:

-58.91

Dipole, Da:

4.01

IP(EA), eV:

 -8.92(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-cyclopropylsulfonyl-14-(3-fluoroanilino)-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CC2CCCCCC=CC3CC3(CC(=O)C4CC(CN4C2=O)OC5=NC6=C(S5)C=C(C=C6)Br)C(=O)NOC7=CC=CC=C7

DOS

IR

Vibrations