Geometry & MOs

Info

ID:	446618
PubChem CID:	135276419
Reduced:	O3N6C28H40 (1)
Stoich.:	A3B6C28D40 (1)
Weight, g/mol:	454.280472
ΔH_f, kcal/mol:	-84.74
Dipole, Da:	3.88
IP(EA), eV:	-8.72(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-N-[4-[[1-methyl-7-(propan-2-ylcarbamoylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide

Drug info:

PubChemData

Smile

CC1CN(CC(O1)CO)C2=NC(=NC(=C2)NC3=C(C=C(C(=C3)C4CCN(CC4)C5CCOC5)C)C=N)C

DOS

IR

Vibrations