Geometry & MOs

Info

ID:	185002
PubChem CID:	77239297
Reduced:	NO5C16H24 (1)
Stoich.:	AB5C16D24 (1)
Weight, g/mol:	556.183494
ΔH_f, kcal/mol:	-126.82
Dipole, Da:	3.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756238
Charge, e:	0

Chem-info

IUPAC name:

N-[5-(3,5-difluorophenyl)sulfonyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-yl]-2-(pyrrolidin-2-ylmethylamino)benzamide;hydrochloride

Drug info:

PubChemData

Smile

CC(C)(C)C(C(=O)[O-])C1(CC2C1C=C(C2)COC)C[N+](=O)[O-]

DOS

IR

Vibrations