Geometry & MOs

Info

ID:	170215
PubChem CID:	75208655
Reduced:	SN2O2C16H16 (1)
Stoich.:	AB2C2D16E16 (1)
Weight, g/mol:	439.179044
ΔH_f, kcal/mol:	-10.94
Dipole, Da:	2.68
IP(EA), eV:	-9.12(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1H-benzimidazol-2-yl)-2-[(5-oxo-4-prop-2-enyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN(C1=NC(=CS1)C=CC(=O)C2=CC=CC=C2)C(=O)C

DOS

IR

Vibrations