Geometry & MOs

Info

ID:	43486
PubChem CID:	10321375
Reduced:	BrN2O2H19C24 (1)
Stoich.:	AB2C2D19E24 (1)
Weight, g/mol:	447.140591
ΔH_f, kcal/mol:	-8.57
Dipole, Da:	3.12
IP(EA), eV:	-8.19(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]carbamoylamino]acetate

Drug info:

PubChemData

Smile

CC1=C2C(=CC3=C1C(=C(N3)C(=O)OCC4=CC=CC=C4)C)NC5=C2C=C(C=C5)Br

DOS

IR

Vibrations