Geometry & MOs

Info

ID:

49719

PubChem CID:

11533657

Reduced:

O9C28H36 (1)

Stoich.:

A9B28C36 (1)

Weight, g/mol:

516.227374

ΔHf, kcal/mol:

-197.36

Dipole, Da:

10.79

IP(EA), eV:

 -8.87(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea

Drug info:

PubChemData

Smile

C[C@]12[C@H]([C@@H]3[C@@H](CO1)[C@@]4(CCC5[C@@]4([C@@](O3)(CC6C5C[C@@H]7[C@]8([C@@]6(C(=O)C=CC8)C)O7)O)C)O)OC(=O)[C@@]2(C)O

DOS

IR

Vibrations