Geometry & MOs

Info

ID:	165675
PubChem CID:	74582680
Reduced:	SN3C10H10 (1)
Stoich.:	AB3C10D10 (1)
Weight, g/mol:	422.268176
ΔH_f, kcal/mol:	99.88
Dipole, Da:	6.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836741
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)N2C=NN=C2[S-]

DOS

IR

Vibrations