Geometry & MOs

Info

ID:

178390

PubChem CID:

76321528

Reduced:

N2O3H9C11 (2)

Stoich.:

A2B3C9D11 (2)

Weight, g/mol:

529.124085

ΔHf, kcal/mol:

-163.86

Dipole, Da:

7.45

IP(EA), eV:

 -9.89(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[1-[[6-[3-(aminomethyl)azetidin-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]methyl]-2-oxo-4-(trifluoromethyl)pyridin-3-yl]oxy-5-chlorobenzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=C(C(=O)N(C2=O)CC3=CC=CC=C3C#N)C(=O)NCC(=O)O)O

DOS

IR

Vibrations