Geometry & MOs

Info

ID:

437452

PubChem CID:

135226315

Reduced:

O3F4N9H29C30 (1)

Stoich.:

A3B4C9D29E30 (1)

Weight, g/mol:

605.256209

ΔHf, kcal/mol:

-133.5

Dipole, Da:

10.26

IP(EA), eV:

 -9.36(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-2-phenylpyrazol-3-yl]urea

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CC3=C(N=C2)N=CN3CC(F)(F)F)C4=CC=CC=C4)NC(=O)N[C@@H]5CN(O[C@H]5C6=CC(=NC=C6)F)CCOC

DOS

IR

Vibrations