Geometry & MOs

Info

ID:	216287
PubChem CID:	85085990
Reduced:	O5C13H14 (1)
Stoich.:	A5B13C14 (1)
Weight, g/mol:	256.132411
ΔH_f, kcal/mol:	-180.51
Dipole, Da:	5.43
IP(EA), eV:	-10.05(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-6-oxo-1-phenyl-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CCC2C(C(=O)O2)CO)C(=O)O

DOS

IR

Vibrations