Geometry & MOs

Info

ID:	135804
PubChem CID:	51938492
Reduced:	ON2C10H13 (2)
Stoich.:	AB2C10D13 (2)
Weight, g/mol:	388.156912
ΔH_f, kcal/mol:	-35.03
Dipole, Da:	3.45
IP(EA), eV:	-9.12(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methylsulfonylphenyl)-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@@H]1C2=NN=C3N2CCCCC3)OC4=CC=CC=C4

DOS

IR

Vibrations