Geometry & MOs

Info

ID:	177907
PubChem CID:	76250425
Reduced:	ClON5C19H26 (1)
Stoich.:	ABC5D19E26 (1)
Weight, g/mol:	492.161346
ΔH_f, kcal/mol:	9.56
Dipole, Da:	2.77
IP(EA), eV:	-8.4(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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]-N-[(3-sulfamoylphenyl)methyl]acetamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C=CC(=O)NCC2=CN=C(C=C2)N(C)C)Cl)CC(C)C

DOS

IR

Vibrations