Geometry & MOs

Info

ID:	164995
PubChem CID:	74481446
Reduced:	N2O2C18H31 (1)
Stoich.:	A2B2C18D31 (1)
Weight, g/mol:	394.095844
ΔH_f, kcal/mol:	-67.92
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752285
Charge, e:	-1

Chem-info

IUPAC name:

4-[1-(3-chloro-2-methylphenyl)-3-methyl-6-oxo-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-4-yl]benzoate

Drug info:

PubChemData

Smile

CC(C)C(CC(=O)NCCC[NH+](C)C)C1=CC=CC=C1OC

DOS

IR

Vibrations