Geometry & MOs

Info

ID:	420907
PubChem CID:	135115024
Reduced:	OSN4C17H24 (1)
Stoich.:	ABC4D17E24 (1)
Weight, g/mol:	326.150954
ΔH_f, kcal/mol:	0.78
Dipole, Da:	3.22
IP(EA), eV:	-8.57(-0.82)
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-1-methylpyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=CSC2=C1N=CN=C2N3CC[C@]4(CCCN([C@@H]4C3)C)CO

DOS

IR

Vibrations