Geometry & MOs

Info

ID:	133239
PubChem CID:	51496881
Reduced:	ON4H22C23 (1)
Stoich.:	AB4C22D23 (1)
Weight, g/mol:	413.158921
ΔH_f, kcal/mol:	77.85
Dipole, Da:	8.41
IP(EA), eV:	-8.84(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-methyl-6-oxo-1-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1=C2C=C(C(=O)N=C2N(N1)C3=CC=CC=C3)CN[C@H]4CCC5=CC=CC=C45

DOS

IR

Vibrations