Geometry & MOs

Info

ID:	195652
PubChem CID:	78716204
Reduced:	ON3C18H20 (1)
Stoich.:	AB3C18D20 (1)
Weight, g/mol:	378.205576
ΔH_f, kcal/mol:	31.63
Dipole, Da:	5.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797184
Charge, e:	0

Chem-info

IUPAC name:

N,3-dimethyl-1-(4-methylphenyl)-4-oxo-N-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC2=NC(=CC(=O)N12)C[NH2+]C(C)C3=CC=CC=C3

DOS

IR

Vibrations