Geometry & MOs

Info

ID:	245537
PubChem CID:	99453721
Reduced:	ClN2O4H19C20 (1)
Stoich.:	AB2C4D19E20 (1)
Weight, g/mol:	412.11246
ΔH_f, kcal/mol:	-65.91
Dipole, Da:	4.35
IP(EA), eV:	-8.68(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

C[C@H](C1=C(C=C(C=C1)OC)OC)NC(=O)C2=NOC(=C2)C3=CC=CC=C3Cl

DOS

IR

Vibrations