Geometry & MOs

Info

ID:	223987
PubChem CID:	85336580
Reduced:	BrON3C22H22 (1)
Stoich.:	ABC3D22E22 (1)
Weight, g/mol:	424.222289
ΔH_f, kcal/mol:	10.23
Dipole, Da:	5.92
IP(EA), eV:	-8.64(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-phenoxy-N-[5-(propan-2-ylcarbamoylamino)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2=NC=C(C3=CC=CC=C32)CC4CCC(=O)NC4)Br

DOS

IR

Vibrations