Geometry & MOs

Info

ID:	260507
PubChem CID:	103194111
Reduced:	BrO2N3C14H18 (1)
Stoich.:	AB2C3D14E18 (1)
Weight, g/mol:	291.169525
ΔH_f, kcal/mol:	-74.53
Dipole, Da:	6.38
IP(EA), eV:	-8.22(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-amino-5-propyl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

CNC(=O)C1CCCN(C1)C(=O)C2=C(C=CC(=C2)N)Br

DOS

IR

Vibrations