Geometry & MOs

Info

ID:	167354
PubChem CID:	74813795
Reduced:	O2N4C20H27 (1)
Stoich.:	A2B4C20D27 (1)
Weight, g/mol:	412.166117
ΔH_f, kcal/mol:	-33.16
Dipole, Da:	8.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757675
Charge, e:	-1

Chem-info

IUPAC name:

4-[3-methyl-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]benzoate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1C#N)[NH+]2CCC(CC2)C(=O)N3CCCC3

DOS

IR

Vibrations