Geometry & MOs

Info

ID:	307649
PubChem CID:	125307913
Reduced:	NCl2O2C11H11 (1)
Stoich.:	AB2C2D11E11 (1)
Weight, g/mol:	258.093918
ΔH_f, kcal/mol:	-82.02
Dipole, Da:	4.68
IP(EA), eV:	-9.8(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,7aR)-3,4-dimethyl-2-phenyl-3,7a-dihydro-1H-pyrazolo[3,4-d]pyridazine-7-thione

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CN1)C(=O)O)C2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations