Geometry & MOs

Info

ID:	165134
PubChem CID:	74503686
Reduced:	OSN2C23H25 (1)
Stoich.:	ABC2D23E25 (1)
Weight, g/mol:	333.207922
ΔH_f, kcal/mol:	35.07
Dipole, Da:	5.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.276442
Charge, e:	1

Chem-info

IUPAC name:

(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-(pyridin-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

CSC1=CC=CC=C1C(=O)C2CCC[NH+](C2)CC3=CC=CC4=C3C=CN=C4

DOS

IR

Vibrations