Geometry & MOs

Info

ID:	196810
PubChem CID:	78881218
Reduced:	OS2N7C19H19 (1)
Stoich.:	AB2C7D19E19 (1)
Weight, g/mol:	411.136511
ΔH_f, kcal/mol:	109.69
Dipole, Da:	6.29
IP(EA), eV:	-9.09(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)N3C=NC=N3)C4=CC=CS4

DOS

IR

Vibrations