Geometry & MOs

Info

ID:

59803

PubChem CID:

24897817

Reduced:

O4C18H19 (2)

Stoich.:

A4B18C19 (2)

Weight, g/mol:

442.136508

ΔHf, kcal/mol:

-286.71

Dipole, Da:

6.68

IP(EA), eV:

 -9.73(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C(O3)(C)C)O)C)OC(=O)C6=CC=CC=C6

DOS

IR

Vibrations