Geometry & MOs

Info

ID:	86360
PubChem CID:	49884512
Reduced:	S2N5O5H25C26 (1)
Stoich.:	A2B5C5D25E26 (1)
Weight, g/mol:	462.172562
ΔH_f, kcal/mol:	-74.78
Dipole, Da:	2.25
IP(EA), eV:	-8.96(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NN=C(N3CC=C)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations