Geometry & MOs

Info

ID:	303276
PubChem CID:	124489445
Reduced:	BrN2O2S2C10H15 (1)
Stoich.:	AB2C2D2E10F15 (1)
Weight, g/mol:	401.156184
ΔH_f, kcal/mol:	-43.24
Dipole, Da:	4.14
IP(EA), eV:	-8.89(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3aS)-1-(2,2-dimethylpropanoyl)-7-methyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

Drug info:

PubChemData

Smile

CNC[C@@H]1CCN(C1)S(=O)(=O)C2=C(C=CS2)Br

DOS

IR

Vibrations