Geometry & MOs

Info

ID:

437440

PubChem CID:

135226303

Reduced:

F2O4N8C31H32 (1)

Stoich.:

A2B4C8D31E32 (1)

Weight, g/mol:

617.256209

ΔHf, kcal/mol:

-75.64

Dipole, Da:

6.04

IP(EA), eV:

 -8.89(-1.0)

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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-2-phenylpyrazol-3-yl]urea

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CC3=C(N=C2)N(N(C3=O)C)C)C4=CC=CC=C4)NC(=O)N[C@@H]5CN(O[C@H]5C6=CC(=C(C=C6)F)F)CCOC

DOS

IR

Vibrations