Geometry & MOs

Info

ID:	133545
PubChem CID:	51546312
Reduced:	ClN3O3C13H13 (1)
Stoich.:	AB3C3D13E13 (1)
Weight, g/mol:	402.2869
ΔH_f, kcal/mol:	-49.53
Dipole, Da:	2.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.004251
Charge, e:	1

Chem-info

IUPAC name:

1-[[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-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

CC(C)(C)OC(=O)C1=NN(C(=N1)[O-])C2=CC(=CC=C2)Cl

DOS

IR

Vibrations