Geometry & MOs

Info

ID:	421012
PubChem CID:	135115236
Reduced:	O2N6C23H26 (1)
Stoich.:	A2B6C23D26 (1)
Weight, g/mol:	326.150954
ΔH_f, kcal/mol:	44.3
Dipole, Da:	6.69
IP(EA), eV:	-9.38(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(4-chloro-5-methyl-1H-pyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

C1COC2(CCN(CC2)C3=NN=NN3C4=CC=CC=C4)CN(C1=O)CC5=CC=CC=C5

DOS

IR

Vibrations