Geometry & MOs

Info

ID:	133546
PubChem CID:	51546453
Reduced:	O2N5C22H36 (1)
Stoich.:	A2B5C22D36 (1)
Weight, g/mol:	401.279075
ΔH_f, kcal/mol:	-47.2
Dipole, Da:	9.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806839
Charge, e:	0

Chem-info

IUPAC name:

1-[[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-yl]methyl]-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CN1C(=O)C2CCCCC2N3C1=NN=C3C[NH+]4CCC[C@H]4C5CCC(CC5)OC

DOS

IR

Vibrations