Geometry & MOs

Info

ID:	166721
PubChem CID:	74724585
Reduced:	SN4O5H21C22 (1)
Stoich.:	AB4C5D21E22 (1)
Weight, g/mol:	428.214958
ΔH_f, kcal/mol:	-57.39
Dipole, Da:	6.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.989298
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(difluoromethoxy)phenyl]-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

Drug info:

PubChemData

Smile

CSCCC1C2C(C(=O)N(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4([NH2+]1)C5=CC=CC=C5NC4=O

DOS

IR

Vibrations