Geometry & MOs

Info

ID:

80169

PubChem CID:

49833361

Reduced:

ClN3O4C30H35 (1)

Stoich.:

AB3C4D30E35 (1)

Weight, g/mol:

752.345952

ΔHf, kcal/mol:

-101.69

Dipole, Da:

13.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761711

Charge, e:

 1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[3-[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=CC(=C2)CCC(=O)NC3=CC(=C(C=C3)CO)Cl)C4=CC=CC=C4)C

DOS

IR

Vibrations