Geometry & MOs

Info

ID:	422797
PubChem CID:	135118424
Reduced:	OSN3C19H25 (1)
Stoich.:	ABC3D19E25 (1)
Weight, g/mol:	350.13972
ΔH_f, kcal/mol:	-21.87
Dipole, Da:	2.52
IP(EA), eV:	-8.6(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aS)-7-[2-(3-chlorophenyl)acetyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C3=C(N=CN=C3S2)N4CCC[C@@]5(C4)CCC[C@H]5O

DOS

IR

Vibrations