Geometry & MOs

Info

ID:	133081
PubChem CID:	51474331
Reduced:	SCl2N3O3H21C22 (1)
Stoich.:	AB2C3D3E21F22 (1)
Weight, g/mol:	386.126657
ΔH_f, kcal/mol:	-77.92
Dipole, Da:	6.21
IP(EA), eV:	-8.97(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5S,10bS)-5-(1,3-benzodioxol-5-yl)-1,3,5,10b-tetrahydropyrazolo[1,5-c][1,3]benzoxazin-2-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC(=O)N[C@H](CC(=O)NC1=NC=C(S1)CC2=C(C=CC(=C2)Cl)Cl)C3=CC=C(C=C3)OC

DOS

IR

Vibrations