Geometry & MOs

Info

ID:	223440
PubChem CID:	85335047
Reduced:	O3N7C16H18 (1)
Stoich.:	A3B7C16D18 (1)
Weight, g/mol:	355.175673
ΔH_f, kcal/mol:	18.04
Dipole, Da:	9.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828348
Charge, e:	0

Chem-info

IUPAC name:

2-(furan-2-yl)-7-(3-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCNCC3)N(C(=O)N(C2=O)C(=O)C#N)C

DOS

IR

Vibrations