Geometry & MOs

Info

ID:	126621
PubChem CID:	50970329
Reduced:	N3O3C13H21 (1)
Stoich.:	A3B3C13D21 (1)
Weight, g/mol:	320.184841
ΔH_f, kcal/mol:	-136.64
Dipole, Da:	2.7
IP(EA), eV:	-9.76(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aS)-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCC(=O)NC(C1=C(NN=C1C)C)C(=O)O

DOS

IR

Vibrations