Geometry & MOs

Info

ID:

180917

PubChem CID:

76704130

Reduced:

PSN4O8C48H59 (1)

Stoich.:

ABC4D8E48F59 (1)

Weight, g/mol:

864.349715

ΔHf, kcal/mol:

-279.16

Dipole, Da:

2.22

IP(EA), eV:

 -8.66(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[2-[1-(2-tert-butyl-4-oxoheptanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(2,6-difluorophenyl)methyl]phosphinic acid

Drug info:

PubChemData

Smile

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC(N(C4)C(=O)C(CC(=O)OC5CCCC5)C(C)(C)C)C(=O)CC6(CC6C=C)P(=O)(C=CC7=CC=CC=C7)O

DOS

IR

Vibrations