Geometry & MOs

Info

ID:	156650
PubChem CID:	56371535
Reduced:	BrS2N3O4H10C15 (1)
Stoich.:	AB2C3D4E10F15 (1)
Weight, g/mol:	446.177647
ΔH_f, kcal/mol:	-30.14
Dipole, Da:	5.96
IP(EA), eV:	-9.48(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenylquinoline-3-carboxylate

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=NC(=NO3)C4=CC(=CS4)Br

DOS

IR

Vibrations