Geometry & MOs

Info

ID:	126547
PubChem CID:	50967611
Reduced:	SN3O5C17H19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	317.152812
ΔH_f, kcal/mol:	-127.5
Dipole, Da:	1.84
IP(EA), eV:	-8.98(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

14-(3-ethenylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

Drug info:

PubChemData

Smile

CC1=NN=C(O1)SCC(=O)N2CC[C@H]([C@@H](C2)O)C3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations