Geometry & MOs

Info

ID:	36331
PubChem CID:	8001770
Reduced:	O3N4C20H29 (1)
Stoich.:	A3B4C20D29 (1)
Weight, g/mol:	336.104482
ΔH_f, kcal/mol:	-107.6
Dipole, Da:	7.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759063
Charge, e:	0

Chem-info

IUPAC name:

2,3-dihydroindol-1-yl-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)NC(=O)C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations