Geometry & MOs

Info

ID:	166006
PubChem CID:	74625084
Reduced:	SO2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	411.218287
ΔH_f, kcal/mol:	-50.08
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.041341
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carboxamide

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)CC(=O)NCC(C2=CC=CS2)[NH+]3CCCC3

DOS

IR

Vibrations