Geometry & MOs

Info

ID:	414723
PubChem CID:	135087684
Reduced:	SO3N4C20H22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	340.226312
ΔH_f, kcal/mol:	-27.93
Dipole, Da:	3.33
IP(EA), eV:	-9.3(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=CC=N2)S(=O)(=O)N[C@@H]3COC[C@H]3CC4=CC=NC=C4

DOS

IR

Vibrations