Geometry & MOs

Info

ID:	396629
PubChem CID:	135028942
Reduced:	SN2O3C29H32 (1)
Stoich.:	AB2C3D29E32 (1)
Weight, g/mol:	318.140199
ΔH_f, kcal/mol:	-2.95
Dipole, Da:	5.4
IP(EA), eV:	-8.88(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,5aR,9aR)-3-methyl-7-(4-methylphenyl)sulfonyl-1,3,5a,6,8,9-hexahydroazirino[2,1-j][1,6]naphthyridine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC#CC(C2=CC=CC=C2)N3CCOCC3)[C@@H](C)C4=CC=CC=C4

DOS

IR

Vibrations