Geometry & MOs

Info

ID:	166349
PubChem CID:	74674860
Reduced:	O2F3N6H12C17 (1)
Stoich.:	A2B3C6D12E17 (1)
Weight, g/mol:	413.24269
ΔH_f, kcal/mol:	-87.69
Dipole, Da:	5.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.094479
Charge, e:	0

Chem-info

IUPAC name:

N,N-dimethyl-3-[[2-(2-methyl-5-oxo-1,2,3,3a,5a,6,7,8,9,9a-decahydropyrazolo[1,5-a]quinazolin-4-yl)acetyl]amino]benzamide

Drug info:

PubChemData

Smile

C1=CC2=NC=C(C(=O)[NH+]2C=C1)C(=O)NCC3=NN=C4N3C=C(C=C4)C(F)(F)F

DOS

IR

Vibrations