Geometry & MOs

Info

ID:	66123
PubChem CID:	46499880
Reduced:	BrSN4O4C19H19 (1)
Stoich.:	ABC4D4E19F19 (1)
Weight, g/mol:	407.155515
ΔH_f, kcal/mol:	-54.03
Dipole, Da:	7.05
IP(EA), eV:	-8.66(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3aS,4R,9bR)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N(CC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)C)C

DOS

IR

Vibrations