Geometry & MOs

Info

ID:	132850
PubChem CID:	51432573
Reduced:	NCl2O3C19H24 (1)
Stoich.:	AB2C3D19E24 (1)
Weight, g/mol:	382.157581
ΔH_f, kcal/mol:	-92.71
Dipole, Da:	8.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003635
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]C[C@H](C)O)Cl)OCC2=CC=C(C=C2)Cl

DOS

IR

Vibrations