Geometry & MOs

Info

ID:	138481
PubChem CID:	52371250
Reduced:	O2N4C21H29 (1)
Stoich.:	A2B4C21D29 (1)
Weight, g/mol:	374.177647
ΔH_f, kcal/mol:	-31.54
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781024
Charge, e:	0

Chem-info

IUPAC name:

3-[(2S)-1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

C[C@H]1CCCN(C1)C(=O)C2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

DOS

IR

Vibrations