Geometry & MOs

Info

ID:	188089
PubChem CID:	77668064
Reduced:	BrN3O6C27H32 (1)
Stoich.:	AB3C6D27E32 (1)
Weight, g/mol:	348.195011
ΔH_f, kcal/mol:	-205.08
Dipole, Da:	7.63
IP(EA), eV:	-8.75(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3-phenylprop-1-ynyl)-3-(1,2,4-triazol-4-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CCC(C(C1)OC(=O)C2C(=O)NC(=O)N(N2)C3=CC(=C(C(=C3)C)OC4=CC(=C(C=C4)OC)Br)C)C

DOS

IR

Vibrations