Geometry & MOs

Info

ID:	217358
PubChem CID:	85087681
Reduced:	O3F5C16H17 (1)
Stoich.:	A3B5C16D17 (1)
Weight, g/mol:	364.193297
ΔH_f, kcal/mol:	-343.82
Dipole, Da:	4.43
IP(EA), eV:	-10.17(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzenesulfonyl)-6-(4-methylpiperazin-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

Drug info:

PubChemData

Smile

C(CCCC=O)CCCC(=O)OCC1=C(C(=C(C(=C1F)F)F)F)F

DOS

IR

Vibrations