Geometry & MOs

Info

ID:	135805
PubChem CID:	51938522
Reduced:	SO3N4C19H24 (1)
Stoich.:	AB3C4D19E24 (1)
Weight, g/mol:	421.247775
ΔH_f, kcal/mol:	-72.52
Dipole, Da:	7.59
IP(EA), eV:	-9.54(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-1-(2,3-dimethylphenyl)-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCC[C@@H]2C3=NN=C4N3CCCCC4

DOS

IR

Vibrations